The Crystal Structure of a hCA VII Variant Provides Insights into the Molecular Determinants Responsible for Its Catalytic Behavior (304 views)
Int J Mol Sc (ISSN: 1661-6596, 1422-0067, 1422-0067electronic), 2018 May; 19(6): 19-24.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 3.687, 5-year impact factor: 2.617
Url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85047567030&doi=10.3390%2fijms19061571&partnerID=40&md5=62a934c159cadbad65f509997eb76459
Keywords: Carbonic Anhydrases, Catalytic Efficiency, Pka, Proton Shuttle, Proton Transfer, Water Network, Carbonate Dehydratase, Carbonic Anhydrase Vii, Histidine, Unclassified Drug, Zinc, Protein Binding, Article, Crystal Structure, Crystallization, Enzyme Activity, Gene Mutation, Human, Hydrogen Bond, Protein Conformation, Protein Data Bank, Protein Expression, Protein Interaction, Protein Purification, Protein Stability, Proton Transport, X Ray Crystallography, Amino Acid Substitution, Chemistry, Enzyme Active Site, Genetics, Metabolism, Molecular Dynamics, Catalytic Domain, X-Ray, Molecular Dynamics Simulation,
Affiliations:
*** IBB - CNR ***
Istituto di Biostrutture e Bioimmagini, CNR, Via Mezzocannone 16, Napoli, 80134, Italy
Dipartimento Neurofarba, Sezione di Scienze Farmaceutiche e Nutraceutiche, Università degli Studi di Firenze, Via U. Schiff 6, Florence, 50019, Italy
References:
Alterio, V., Di Fiore, A., D’Ambrosio, K., Supuran, C.T., de Simone, G., Multiple binding modes of inhibitors to carbonic anhydrases: How to design specific drugs targeting 15 different isoforms? (2012) Chem. Rev., 112, pp. 4421-446
Del Prete, S., Vullo, D., Fisher, G.M., Andrews, K.T., Poulsen, S.A., Capasso, C., Supuran, C.T., Discovery of a new family of carbonic anhydrases in the malaria pathogen plasmodium falciparum—The eta-carbonic anhydrases (2014) Bioorg. Med. Chem. Lett., 24, pp. 4389-4396
Kikutani, S., Nakajima, K., Nagasato, C., Tsuji, Y., Miyatake, A., Matsuda, Y., Thylakoid luminal theta-carbonic anhydrase critical for growth and photosynthesis in the marine diatom phaeodactylum tricornutum (2016) Proc. Natl. Acad. Sci. USA, 113, pp. 9828-9833
Xu, Y., Feng, L., Jeffrey, P.D., Shi, Y., Morel, F.M., Structure and metal exchange in the cadmium carbonic anhydrase of marine diatoms (2008) Nature, 452, pp. 56-61
Smith, K.S., Jakubzick, C., Whittam, T.S., Ferry, J.G., Carbonic anhydrase is an ancient enzyme widespread in prokaryotes (1999) Proc. Natl. Acad. Sci. USA, 96, pp. 15184-15189
Alterio, V., Monti, S.M., de Simone, G., (2014) Thermal-Stable Carbonic Anhydrases: A Structural Overview, 75, pp. 387-404. , Carbonic Anhydrase: Mechanism, Regulation, Links to Disease, and Industrial Applications
Frost, S.C., McKenna, R., Eds.
Springer: Dordrecht, The Netherlands
Alterio, V., Langella, E., de Simone, G., Monti, S.M., Cadmium-containing carbonic anhydrase CDCA1 in marine diatom Thalassiosira weissflogii (2015) Mar. Drugs, 13, pp. 1688-1697
de Simone, G., Di Fiore, A., Capasso, C., Supuran, C.T., The zinc coordination pattern in the eta-carbonic anhydrase from plasmodium falciparum is different from all other carbonic anhydrase genetic families (2015) Bioorg. Med. Chem. Lett., 25, pp. 1385-1389
Supuran, C.T., Carbonic anhydrases: Novel therapeutic applications for inhibitors and activators (2008) Nat. Rev. Drug Discov., 7, pp. 168-181
Silverman, D.N., McKenna, R., Solvent-mediated proton transfer in catalysis by carbonic anhydrase (2007) Acc. Chem. Res., 40, pp. 669-675
Aggarwal, M., Boone, C.D., Kondeti, B., McKenna, R., Structural annotation of human carbonic anhydrases (2013) J. Enzym. Inhib. Med. Chem., 28, pp. 267-277
Boone, C.D., Pinard, M., McKenna, R., Silverman, D., Catalytic mechanism of alpha-class carbonic anhydrases: CO2 hydration and proton transfer (2014) Subcell. Biochem., 75, pp. 31-52
Mikulski, R.L., Silverman, D.N., Proton transfer in catalysis and the role of proton shuttles in carbonic anhydrase (2010) Biochim. Biophys. Acta, 1804, pp. 422-426
Aggarwal, M., Kondeti, B., Tu, C., Maupin, C.M., Silverman, D.N., McKenna, R., Structural insight into activity enhancement and inhibition of H64A carbonic anhydrase II by imidazoles (2014) Iucrj, 1, pp. 129-135
Tu, C.K., Silverman, D.N., Forsman, C., Jonsson, B.H., Lindskog, S., Role of histidine 64 in the catalytic mechanism of human carbonic anhydrase II studied with a site-specific mutant (1989) Biochemistry, 28, pp. 7913-7918
Jewell, D.A., Tu, C.K., Paranawithana, S.R., Tanhauser, S.M., Lograsso, P.V., Laipis, P.J., Silverman, D.N., Enhancement of the catalytic properties of human carbonic anhydrase III by site-directed mutagenesis (1991) Biochemistry, 30, pp. 1484-1490
Duda, D., Tu, C., Qian, M., Laipis, P., Agbandje-Mckenna, M., Silverman, D.N., McKenna, R., Structural and kinetic analysis of the chemical rescue of the proton transfer function of carbonic anhydrase II (2001) Biochemistry, 40, pp. 1741-1748
Nair, S.K., Christianson, D.W., Structural properties of human carbonic anhydrase II at pH 9.5 (1991) Biochem. Biophys. Res. Commun., 181, pp. 579-584
Fisher, Z., Hernandez Prada, J.A., Tu, C., Duda, D., Yoshioka, C., An, H., Govindasamy, L., McKenna, R., Structural and kinetic characterization of active-site histidine as a proton shuttle in catalysis by human carbonic anhydrase II (2005) Biochemistry, 44, pp. 1097-1105
Krebs, J.F., Fierke, C.A., Alexander, R.S., Christianson, D.W., Conformational mobility of His-64 in the Thr-200→Ser mutant of human carbonic anhydrase II (1991) Biochemistry, 30, pp. 9153-9160
Taraphder, S., Maupin, C.M., Swanson, J.M., Voth, G.A., Coupling protein dynamics with proton transport in human carbonic anhydrase II (2016) J. Phys. Chem. B, 120, pp. 8389-8404
Maupin, C.M., Voth, G.A., Proton transport in carbonic anhydrase: Insights from molecular simulation (2010) Biochim. Biophys. Acta, 1804, pp. 332-341
Maupin, C.M., McKenna, R., Silverman, D.N., Voth, G.A., Elucidation of the proton transport mechanism in human carbonic anhydrase II (2009) JACS, 131, pp. 7598-7608
Kim, C.U., Song, H., Avvaru, B.S., Gruner, S.M., Park, S., McKenna, R., Tracking solvent and protein movement during CO2 release in carbonic anhydrase II crystals (2016) Proc. Natl. Acad. Sci. USA, 113, pp. 5257-5262
Fisher, S.Z., Tu, C., Bhatt, D., Govindasamy, L., Agbandje-Mckenna, M., McKenna, R., Silverman, D.N., Speeding up proton transfer in a fast enzyme: Kinetic and crystallographic studies on the effect of hydrophobic amino acid substitutions in the active site of human carbonic anhydrase II (2007) Biochemistry, 46, pp. 3803-3813
Domsic, J.F., Williams, W., Fisher, S.Z., Tu, C., Agbandje-Mckenna, M., Silverman, D.N., McKenna, R., Structural and kinetic study of the extended active site for proton transfer in human carbonic anhydrase II (2010) Biochemistry, 49, pp. 6394-6399
Huang, S., Sjoblom, B., Sauer-Eriksson, A.E., Jonsson, B.H., Organization of an efficient carbonic anhydrase: Implications for the mechanism based on structure-function studies of a T199P/C206S mutant (2002) Biochemistry, 41, pp. 7628-7635
Zheng, J., Avvaru, B.S., Tu, C., McKenna, R., Silverman, D.N., Role of hydrophilic residues in proton transfer during catalysis by human carbonic anhydrase II (2008) Biochemistry, 47, pp. 12028-12036
Montgomery, J.C., Venta, P.J., Eddy, R.L., Fukushima, Y.S., Shows, T.B., Tashian, R.E., Characterization of the human gene for a newly discovered carbonic anhydrase, CA VII, and its localization to chromosome 16 (1991) Genomics, 11, pp. 835-848
Earnhardt, J.N., Qian, M., Tu, C., Lakkis, M.M., Bergenhem, N.C., Laipis, P.J., Tashian, R.E., Silverman, D.N., The catalytic properties of murine carbonic anhydrase VII (1998) Biochemistry, 37, pp. 10837-10845
Di Fiore, A., Truppo, E., Supuran, C.T., Alterio, V., Dathan, N., Bootorabi, F., Parkkila, S., de Simone, G., Crystal structure of the C183S/C217S mutant of human CA VII in complex with acetazolamide (2010) Bioorg. Med. Chem. Lett, 20, pp. 5023-5026
Del Giudice, R., Monti, D.M., Truppo, E., Arciello, A., Supuran, C.T., de Simone, G., Monti, S.M., Human carbonic anhydrase VII protects cells from oxidative damage (2013) Biol. Chem., 394, pp. 1343-1348
Monti, D.M., de Simone, G., Langella, E., Supuran, C.T., Di Fiore, A., Monti, S.M., Insights into the role of reactive sulfhydryl groups of carbonic anhydrase III and VII during oxidative damage (2017) J. Enzym. Inhib. Med. Chem., 32, pp. 5-12
Ruusuvuori, E., Li, H., Huttu, K., Palva, J.M., Smirnov, S., Rivera, C., Kaila, K., Voipio, J., Carbonic anhydrase isoform VII acts as a molecular switch in the development of synchronous gamma-frequency firing of hippocampal CA1 pyramidal cells (2004) J. Neurosci., 24, pp. 2699-2707
Rivera, C., Voipio, J., Kaila, K., Two developmental switches in GABAergic signalling: The K+–Cl− cotransporter KCC2 and carbonic anhydrase CA VII (2005) J. Physiol., 562, pp. 27-36
Bootorabi, F., Janis, J., Smith, E., Waheed, A., Kukkurainen, S., Hytonen, V., Valjakka, J., Sly, W.S., Analysis of a shortened form of human carbonic anhydrase VII expressed in vitro compared to the full-length enzyme (2010) Biochimie, 92, pp. 1072-1080
Asiedu, M., Ossipov, M.H., Kaila, K., Price, T.J., Acetazolamide and midazolam act synergistically to inhibit neuropathic pain (2010) Pain, 148, pp. 302-308
Avvaru, B.S., Kim, C.U., Sippel, K.H., Gruner, S.M., Agbandje-Mckenna, M., Silverman, D.N., McKenna, R., A short, strong hydrogen bond in the active site of human carbonic anhydrase II (2010) Biochemistry, 49, pp. 249-251
Fisher, S.Z., Maupin, C.M., Budayova-Spano, M., Govindasamy, L., Tu, C., Agbandje-Mckenna, M., Silverman, D.N., McKenna, R., Atomic crystal and molecular dynamics simulation structures of human carbonic anhydrase II: Insights into the proton transfer mechanism (2007) Biochemistry, 46, pp. 2930-2937
Hakansson, K., Carlsson, M., Svensson, L.A., Liljas, A., Structure of native and apo carbonic anhydrase II and structure of some of its anion-ligand complexes (1992) J. Mol. Biol., 227, pp. 1192-1204
Li, H., Robertson, A.D., Jensen, J.H., Very fast empirical prediction and rationalization of protein pKa values (2005) Proteins, 61, pp. 704-721
Olsson, M.H., Sondergaard, C.R., Rostkowski, M., Jensen, J.H., PROPKA3: Consistent treatment of internal and surface residues in empirical pKa predictions (2011) J. Chem. Theory Comput., 7, pp. 525-537
Olsson, M.H., Protein electrostatics and pKa blind predictions
contribution from empirical predictions of internal ionizable residues (2011) Proteins, 79, pp. 3333-3345
Mikulski, R., Domsic, J.F., Ling, G., Tu, C., Robbins, A.H., Silverman, D.N., McKenna, R., Structure and catalysis by carbonic anhydrase II: Role of active-site tryptophan 5 (2011) Arch. Biochem. Biophys., 516, pp. 97-102
Mikulski, R., West, D., Sippel, K.H., Avvaru, B.S., Aggarwal, M., Tu, C., McKenna, R., Silverman, D.N., Water networks in fast proton transfer during catalysis by human carbonic anhydrase II (2013) Biochemistry, 52, pp. 125-131
Riccardi, D., Konig, P., Guo, H., Cui, Q., Proton transfer in carbonic anhydrase is controlled by electrostatics rather than the orientation of the acceptor (2008) Biochemistry, 47, pp. 2369-2378
Cudney, R., Patel, S., Weisgraber, K., Newhouse, Y., McPherson, A., Screening and optimization strategies for macromolecular crystal growth (1994) Acta Crystallogr. D Biol. Crystallogr., 50, pp. 414-423
Jancarik, J., Kim, S.-H., Sparse matrix sampling: A screening method for crystallization of proteins (1991) J. Appl. Crystallogr., 24, pp. 409-411
Otwinowski, Z., Minor, W., Processing of X-ray diffraction data collected in oscillation mode (1997) Methods Enzymol, 276, pp. 307-326
Navaza, J., Amore: An automated package for molecular replacement (1994) Acta Crystallogr. Sect. a Found. Crystallogr., 50, pp. 157-163
Brunger, A.T., Adams, P.D., Clore, G.M., Delano, W.L., Gros, P., Grosse-Kunstleve, R.W., Jiang, J.S., Pannu, N.S., Crystallography & NMR system: A new software suite for macromolecular structure determination (1998) Acta Crystallogr. D Biol. Crystallogr., 54, pp. 905-921
Brunger, A.T., Version 1.2 of the crystallography and NMR system (2007) Nat. Protoc., 2, pp. 2728-2733
Jones, T.A., Zou, J.Y., Cowan, S.W., Kjeldgaard, M., Improved methods for building protein models in electron density maps and the location of errors in these models (1991) Acta Crystallogr. Sect. a Found. Crystallogr., 47 (2), pp. 110-119
Hooft, R.W., Vriend, G., Sander, C., Abola, E.E., Errors in protein structures (1996) Nature, 381, p. 272
Laskowski, R.A., Macarthur, M.W., Moss, D.S., Thornton, J.M., Procheck: A program to check the stereochemical quality of protein structures (1993) J. Appl. Crystallogr., 26, pp. 283-291
Int J Mol Sc (ISSN: 1661-6596, 1422-0067, 1422-0067electronic), 2018 May; 19(6): 19-24.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 3.687, 5-year impact factor: 2.617
Url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85047567030&doi=10.3390%2fijms19061571&partnerID=40&md5=62a934c159cadbad65f509997eb76459
Keywords: Carbonic Anhydrases, Catalytic Efficiency, Pka, Proton Shuttle, Proton Transfer, Water Network, Carbonate Dehydratase, Carbonic Anhydrase Vii, Histidine, Unclassified Drug, Zinc, Protein Binding, Article, Crystal Structure, Crystallization, Enzyme Activity, Gene Mutation, Human, Hydrogen Bond, Protein Conformation, Protein Data Bank, Protein Expression, Protein Interaction, Protein Purification, Protein Stability, Proton Transport, X Ray Crystallography, Amino Acid Substitution, Chemistry, Enzyme Active Site, Genetics, Metabolism, Molecular Dynamics, Catalytic Domain, X-Ray, Molecular Dynamics Simulation,
Affiliations:
*** IBB - CNR ***
Istituto di Biostrutture e Bioimmagini, CNR, Via Mezzocannone 16, Napoli, 80134, Italy
Dipartimento Neurofarba, Sezione di Scienze Farmaceutiche e Nutraceutiche, Università degli Studi di Firenze, Via U. Schiff 6, Florence, 50019, Italy
References:
Alterio, V., Di Fiore, A., D’Ambrosio, K., Supuran, C.T., de Simone, G., Multiple binding modes of inhibitors to carbonic anhydrases: How to design specific drugs targeting 15 different isoforms? (2012) Chem. Rev., 112, pp. 4421-446
Del Prete, S., Vullo, D., Fisher, G.M., Andrews, K.T., Poulsen, S.A., Capasso, C., Supuran, C.T., Discovery of a new family of carbonic anhydrases in the malaria pathogen plasmodium falciparum—The eta-carbonic anhydrases (2014) Bioorg. Med. Chem. Lett., 24, pp. 4389-4396
Kikutani, S., Nakajima, K., Nagasato, C., Tsuji, Y., Miyatake, A., Matsuda, Y., Thylakoid luminal theta-carbonic anhydrase critical for growth and photosynthesis in the marine diatom phaeodactylum tricornutum (2016) Proc. Natl. Acad. Sci. USA, 113, pp. 9828-9833
Xu, Y., Feng, L., Jeffrey, P.D., Shi, Y., Morel, F.M., Structure and metal exchange in the cadmium carbonic anhydrase of marine diatoms (2008) Nature, 452, pp. 56-61
Smith, K.S., Jakubzick, C., Whittam, T.S., Ferry, J.G., Carbonic anhydrase is an ancient enzyme widespread in prokaryotes (1999) Proc. Natl. Acad. Sci. USA, 96, pp. 15184-15189
Alterio, V., Monti, S.M., de Simone, G., (2014) Thermal-Stable Carbonic Anhydrases: A Structural Overview, 75, pp. 387-404. , Carbonic Anhydrase: Mechanism, Regulation, Links to Disease, and Industrial Applications
Frost, S.C., McKenna, R., Eds.
Springer: Dordrecht, The Netherlands
Alterio, V., Langella, E., de Simone, G., Monti, S.M., Cadmium-containing carbonic anhydrase CDCA1 in marine diatom Thalassiosira weissflogii (2015) Mar. Drugs, 13, pp. 1688-1697
de Simone, G., Di Fiore, A., Capasso, C., Supuran, C.T., The zinc coordination pattern in the eta-carbonic anhydrase from plasmodium falciparum is different from all other carbonic anhydrase genetic families (2015) Bioorg. Med. Chem. Lett., 25, pp. 1385-1389
Supuran, C.T., Carbonic anhydrases: Novel therapeutic applications for inhibitors and activators (2008) Nat. Rev. Drug Discov., 7, pp. 168-181
Silverman, D.N., McKenna, R., Solvent-mediated proton transfer in catalysis by carbonic anhydrase (2007) Acc. Chem. Res., 40, pp. 669-675
Aggarwal, M., Boone, C.D., Kondeti, B., McKenna, R., Structural annotation of human carbonic anhydrases (2013) J. Enzym. Inhib. Med. Chem., 28, pp. 267-277
Boone, C.D., Pinard, M., McKenna, R., Silverman, D., Catalytic mechanism of alpha-class carbonic anhydrases: CO2 hydration and proton transfer (2014) Subcell. Biochem., 75, pp. 31-52
Mikulski, R.L., Silverman, D.N., Proton transfer in catalysis and the role of proton shuttles in carbonic anhydrase (2010) Biochim. Biophys. Acta, 1804, pp. 422-426
Aggarwal, M., Kondeti, B., Tu, C., Maupin, C.M., Silverman, D.N., McKenna, R., Structural insight into activity enhancement and inhibition of H64A carbonic anhydrase II by imidazoles (2014) Iucrj, 1, pp. 129-135
Tu, C.K., Silverman, D.N., Forsman, C., Jonsson, B.H., Lindskog, S., Role of histidine 64 in the catalytic mechanism of human carbonic anhydrase II studied with a site-specific mutant (1989) Biochemistry, 28, pp. 7913-7918
Jewell, D.A., Tu, C.K., Paranawithana, S.R., Tanhauser, S.M., Lograsso, P.V., Laipis, P.J., Silverman, D.N., Enhancement of the catalytic properties of human carbonic anhydrase III by site-directed mutagenesis (1991) Biochemistry, 30, pp. 1484-1490
Duda, D., Tu, C., Qian, M., Laipis, P., Agbandje-Mckenna, M., Silverman, D.N., McKenna, R., Structural and kinetic analysis of the chemical rescue of the proton transfer function of carbonic anhydrase II (2001) Biochemistry, 40, pp. 1741-1748
Nair, S.K., Christianson, D.W., Structural properties of human carbonic anhydrase II at pH 9.5 (1991) Biochem. Biophys. Res. Commun., 181, pp. 579-584
Fisher, Z., Hernandez Prada, J.A., Tu, C., Duda, D., Yoshioka, C., An, H., Govindasamy, L., McKenna, R., Structural and kinetic characterization of active-site histidine as a proton shuttle in catalysis by human carbonic anhydrase II (2005) Biochemistry, 44, pp. 1097-1105
Krebs, J.F., Fierke, C.A., Alexander, R.S., Christianson, D.W., Conformational mobility of His-64 in the Thr-200→Ser mutant of human carbonic anhydrase II (1991) Biochemistry, 30, pp. 9153-9160
Taraphder, S., Maupin, C.M., Swanson, J.M., Voth, G.A., Coupling protein dynamics with proton transport in human carbonic anhydrase II (2016) J. Phys. Chem. B, 120, pp. 8389-8404
Maupin, C.M., Voth, G.A., Proton transport in carbonic anhydrase: Insights from molecular simulation (2010) Biochim. Biophys. Acta, 1804, pp. 332-341
Maupin, C.M., McKenna, R., Silverman, D.N., Voth, G.A., Elucidation of the proton transport mechanism in human carbonic anhydrase II (2009) JACS, 131, pp. 7598-7608
Kim, C.U., Song, H., Avvaru, B.S., Gruner, S.M., Park, S., McKenna, R., Tracking solvent and protein movement during CO2 release in carbonic anhydrase II crystals (2016) Proc. Natl. Acad. Sci. USA, 113, pp. 5257-5262
Fisher, S.Z., Tu, C., Bhatt, D., Govindasamy, L., Agbandje-Mckenna, M., McKenna, R., Silverman, D.N., Speeding up proton transfer in a fast enzyme: Kinetic and crystallographic studies on the effect of hydrophobic amino acid substitutions in the active site of human carbonic anhydrase II (2007) Biochemistry, 46, pp. 3803-3813
Domsic, J.F., Williams, W., Fisher, S.Z., Tu, C., Agbandje-Mckenna, M., Silverman, D.N., McKenna, R., Structural and kinetic study of the extended active site for proton transfer in human carbonic anhydrase II (2010) Biochemistry, 49, pp. 6394-6399
Huang, S., Sjoblom, B., Sauer-Eriksson, A.E., Jonsson, B.H., Organization of an efficient carbonic anhydrase: Implications for the mechanism based on structure-function studies of a T199P/C206S mutant (2002) Biochemistry, 41, pp. 7628-7635
Zheng, J., Avvaru, B.S., Tu, C., McKenna, R., Silverman, D.N., Role of hydrophilic residues in proton transfer during catalysis by human carbonic anhydrase II (2008) Biochemistry, 47, pp. 12028-12036
Montgomery, J.C., Venta, P.J., Eddy, R.L., Fukushima, Y.S., Shows, T.B., Tashian, R.E., Characterization of the human gene for a newly discovered carbonic anhydrase, CA VII, and its localization to chromosome 16 (1991) Genomics, 11, pp. 835-848
Earnhardt, J.N., Qian, M., Tu, C., Lakkis, M.M., Bergenhem, N.C., Laipis, P.J., Tashian, R.E., Silverman, D.N., The catalytic properties of murine carbonic anhydrase VII (1998) Biochemistry, 37, pp. 10837-10845
Di Fiore, A., Truppo, E., Supuran, C.T., Alterio, V., Dathan, N., Bootorabi, F., Parkkila, S., de Simone, G., Crystal structure of the C183S/C217S mutant of human CA VII in complex with acetazolamide (2010) Bioorg. Med. Chem. Lett, 20, pp. 5023-5026
Del Giudice, R., Monti, D.M., Truppo, E., Arciello, A., Supuran, C.T., de Simone, G., Monti, S.M., Human carbonic anhydrase VII protects cells from oxidative damage (2013) Biol. Chem., 394, pp. 1343-1348
Monti, D.M., de Simone, G., Langella, E., Supuran, C.T., Di Fiore, A., Monti, S.M., Insights into the role of reactive sulfhydryl groups of carbonic anhydrase III and VII during oxidative damage (2017) J. Enzym. Inhib. Med. Chem., 32, pp. 5-12
Ruusuvuori, E., Li, H., Huttu, K., Palva, J.M., Smirnov, S., Rivera, C., Kaila, K., Voipio, J., Carbonic anhydrase isoform VII acts as a molecular switch in the development of synchronous gamma-frequency firing of hippocampal CA1 pyramidal cells (2004) J. Neurosci., 24, pp. 2699-2707
Rivera, C., Voipio, J., Kaila, K., Two developmental switches in GABAergic signalling: The K+–Cl− cotransporter KCC2 and carbonic anhydrase CA VII (2005) J. Physiol., 562, pp. 27-36
Bootorabi, F., Janis, J., Smith, E., Waheed, A., Kukkurainen, S., Hytonen, V., Valjakka, J., Sly, W.S., Analysis of a shortened form of human carbonic anhydrase VII expressed in vitro compared to the full-length enzyme (2010) Biochimie, 92, pp. 1072-1080
Asiedu, M., Ossipov, M.H., Kaila, K., Price, T.J., Acetazolamide and midazolam act synergistically to inhibit neuropathic pain (2010) Pain, 148, pp. 302-308
Avvaru, B.S., Kim, C.U., Sippel, K.H., Gruner, S.M., Agbandje-Mckenna, M., Silverman, D.N., McKenna, R., A short, strong hydrogen bond in the active site of human carbonic anhydrase II (2010) Biochemistry, 49, pp. 249-251
Fisher, S.Z., Maupin, C.M., Budayova-Spano, M., Govindasamy, L., Tu, C., Agbandje-Mckenna, M., Silverman, D.N., McKenna, R., Atomic crystal and molecular dynamics simulation structures of human carbonic anhydrase II: Insights into the proton transfer mechanism (2007) Biochemistry, 46, pp. 2930-2937
Hakansson, K., Carlsson, M., Svensson, L.A., Liljas, A., Structure of native and apo carbonic anhydrase II and structure of some of its anion-ligand complexes (1992) J. Mol. Biol., 227, pp. 1192-1204
Li, H., Robertson, A.D., Jensen, J.H., Very fast empirical prediction and rationalization of protein pKa values (2005) Proteins, 61, pp. 704-721
Olsson, M.H., Sondergaard, C.R., Rostkowski, M., Jensen, J.H., PROPKA3: Consistent treatment of internal and surface residues in empirical pKa predictions (2011) J. Chem. Theory Comput., 7, pp. 525-537
Olsson, M.H., Protein electrostatics and pKa blind predictions
contribution from empirical predictions of internal ionizable residues (2011) Proteins, 79, pp. 3333-3345
Mikulski, R., Domsic, J.F., Ling, G., Tu, C., Robbins, A.H., Silverman, D.N., McKenna, R., Structure and catalysis by carbonic anhydrase II: Role of active-site tryptophan 5 (2011) Arch. Biochem. Biophys., 516, pp. 97-102
Mikulski, R., West, D., Sippel, K.H., Avvaru, B.S., Aggarwal, M., Tu, C., McKenna, R., Silverman, D.N., Water networks in fast proton transfer during catalysis by human carbonic anhydrase II (2013) Biochemistry, 52, pp. 125-131
Riccardi, D., Konig, P., Guo, H., Cui, Q., Proton transfer in carbonic anhydrase is controlled by electrostatics rather than the orientation of the acceptor (2008) Biochemistry, 47, pp. 2369-2378
Cudney, R., Patel, S., Weisgraber, K., Newhouse, Y., McPherson, A., Screening and optimization strategies for macromolecular crystal growth (1994) Acta Crystallogr. D Biol. Crystallogr., 50, pp. 414-423
Jancarik, J., Kim, S.-H., Sparse matrix sampling: A screening method for crystallization of proteins (1991) J. Appl. Crystallogr., 24, pp. 409-411
Otwinowski, Z., Minor, W., Processing of X-ray diffraction data collected in oscillation mode (1997) Methods Enzymol, 276, pp. 307-326
Navaza, J., Amore: An automated package for molecular replacement (1994) Acta Crystallogr. Sect. a Found. Crystallogr., 50, pp. 157-163
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The Crystal Structure of a hCA VII Variant Provides Insights into the Molecular Determinants Responsible for Its Catalytic Behavior
Although important progress has been achieved in understanding the catalytic mechanism of Carbonic Anhydrases, a detailed picture of all factors influencing the catalytic efficiency of the various human isoforms is still missing. In this paper we report a detailed structural study and theoretical pKa calculations on a hCA VII variant. The obtained data were compared with those already known for another thoroughly investigated cytosolic isoform, hCA II. Our structural studies show that in hCA VII the network of ordered water molecules, which connects the zinc bound solvent molecule to the proton shuttle His64, is altered compared to hCA II, causing a reduction of the catalytic efficiency. Theoretical calculations suggest that changes in solvent network are related to the difference in pKa of the proton shuttle in the two enzymes. The residue that plays a major role in determining the diverse pKa values of the proton shuttle is the one in position four, namely His for hCA II and Gly for hCA VII. This residue is located on the protein surface, outside of the active site cavity. These findings are in agreement with our previous studies that highlighted the importance of histidines on the protein surface of hCA II (among which His4) as crucial residues for the high catalytic efficiency of this isoform. © 2018 by the authors. Licensee MDPI, Basel, Switzerland.
Although important progress has been achieved in understanding the catalytic mechanism of Carbonic Anhydrases, a detailed picture of all factors influencing the catalytic efficiency of the various human isoforms is still missing. In this paper we report a detailed structural study and theoretical pKa calculations on a hCA VII variant. The obtained data were compared with those already known for another thoroughly investigated cytosolic isoform, hCA II. Our structural studies show that in hCA VII the network of ordered water molecules, which connects the zinc bound solvent molecule to the proton shuttle His64, is altered compared to hCA II, causing a reduction of the catalytic efficiency. Theoretical calculations suggest that changes in solvent network are related to the difference in pKa of the proton shuttle in the two enzymes. The residue that plays a major role in determining the diverse pKa values of the proton shuttle is the one in position four, namely His for hCA II and Gly for hCA VII. This residue is located on the protein surface, outside of the active site cavity. These findings are in agreement with our previous studies that highlighted the importance of histidines on the protein surface of hCA II (among which His4) as crucial residues for the high catalytic efficiency of this isoform. © 2018 by the authors. Licensee MDPI, Basel, Switzerland.
The Crystal Structure of a hCA VII Variant Provides Insights into the Molecular Determinants Responsible for Its Catalytic Behavior
| ▼ Carbonic Anhydrase family as target for rational drug design |
The Crystal Structure of a hCA VII Variant Provides Insights into the Molecular Determinants Responsible for Its Catalytic Behavior
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* Inhibition of the β-carbonic anhydrase from the protozoan pathogen Trichomonas vaginalis with sulphonamides (148 views)
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Impact Factor: 4.673
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De Simone G, Bua S, Supuran CT, Alterio V
* Benzyl alcohol inhibits carbonic anhydrases by anchoring to the zinc coordinated water molecule (11 views)
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Impact Factor: 3.575
View Export to BibTeX Export to EndNote
Di Fiore A, Supuran CT, Scaloni A, De Simone G
* Human carbonic anhydrases and post-translational modifications: a hidden world possibly affecting protein properties and functions (122 views)
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Impact Factor: 4.673
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Impact Factor: 6.205
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De Simone G, Di Fiore A, Truppo E, Langella E, Vullo D, Supuran CT, Monti SM
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Impact Factor: 4.027
View Export to BibTeX Export to EndNote
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* Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity (243 views)
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Impact Factor: 4.027
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Impact Factor: 2.586
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Buemi MR, Di Fiore A, De Luca L, Angeli A, Mancuso F, Ferro S, Monti SM, Buonanno M, Russo E, De Sarro G, De Simone G, Supuran CT, Gitto R
* Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety (327 views)
Eur J Med Chem (ISSN: 1768-3254electronic, 0223-5234linking), 2019 Feb 1; 163: 443-452.
Impact Factor: 4.833
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Monti SM, Meccariello A, Ceruso M, Szafranski K, Slawinski J, Supuran CT
* Inhibition studies of Brucella suis beta-carbonic anhydrases with a series of 4-substituted pyridine-3-sulphonamides (369 views)
J Enzym Inhib Med Ch (ISSN: 1475-6374electronic, 1475-6366linking), 2018 Dec; 33(1): 255-259.
Impact Factor: 2.332
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De Simone G, Angeli A, Bozdag M, Supuran CT, Winum JY, Monti SM, Alterio V
* Inhibition of carbonic anhydrases by a substrate analog: benzyl carbamate directly coordinates the catalytic zinc ion mimicking bicarbonate binding (259 views)
Chem Commun (ISSN: 1364-548xelectronic, 1359-7345linking), 2018 Sep 11; 54(73): 10312-10315.
Impact Factor: 6.169
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Mishra CB, Kumari S, Angeli A, Bua S, Buonanno M, Monti SM, Tiwari M, Supuran CT
* Discovery of potent anti-convulsant carbonic anhydrase inhibitors: Design, synthesis, in vitro and in vivo appraisal (235 views)
Eur J Med Chem (ISSN: 0223-5234linking, 1768-3254electronic), 2018 Aug 5; 156: 430-443.
Impact Factor: 4.816
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Di Fiore A, Monti DM, Scaloni A, De Simone G, Monti SM
* Protective Role of Carbonic Anhydrases III and VII in Cellular Defense Mechanisms upon Redox Unbalance (214 views)
Oxid Med Cell Longev (ISSN: 1942-0994linking), 2018 Aug 5; 2018:2018306: 2018306-2018306.
Impact Factor: 4.936
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D'Ambrosio K, Supuran CT, De Simone G
* Are Carbonic Anhydrases Suitable Targets to Fight Protozoan Parasitic Diseases? (250 views)
Curr Med Chem (ISSN: 1875-533xelectronic, 0929-8673linking), 2018; 25(39): 5266-5278.
Impact Factor: 4.63
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Monti DM, De Simone G, Langella E, Supuran CT, Di Fiore A, Monti SM
* Insights into the role of reactive sulfhydryl groups of Carbonic Anhydrase III and VII during oxidative damage (364 views)
J Enzym Inhib Med Ch (ISSN: 1475-6366, 1475-6374electronic, 1475-6366linking), 2017 Dec; 32(1): 5-12.
Impact Factor: 3.638
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Brunò E, Buemi MR, Di Fiore A, De LucaL, Ferro S, Angeli A, Cirilli R, Sadutto D, Alterio V, Monti SM, Supuran CT, De Simone G, Gitto R
* Probing Molecular Interactions between Human Carbonic Anhydrases (hCAs) and a Novel Class of Benzenesulfonamides (386 views)
J Med Chem (ISSN: 0022-2623, 1520-4804, 0022-2623print), 2017 May 25; 60(10): 4316-4326.
Impact Factor: 6.253
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Di Fiore A, De Simone G, Alterio V, Riccio V, Winum JY, Carta F, Supuran CT
* The anticonvulsant sulfamide JNJ-26990990 and its S, S-dioxide analog strongly inhibit carbonic anhydrases: solution and X-ray crystallographic studies (249 views)
Org Biomol Chem (ISSN: 1477-0520, 1477-0539, 1477-0539electronic), 2016 Jun 07; 14(21): 4853-4858.
Impact Factor: 3.564
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Langella E, D'Ambrosio K, D'Ascenzio M, Carradori S, Monti SM, Supuran CT, De Simone G
* A Combined Crystallographic and Theoretical Study Explains the Capability of Carboxylic Acids to Adopt Multiple Binding Modes in the Active Site of Carbonic Anhydrases (336 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2016 Jan 4; 22(1): 97-100.
Impact Factor: 5.317
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Zhang Y, de La Harpe K, Beckstead AA, Improta R, Kohler B
* UV-Induced Proton Transfer between DNA Strands (495 views) (PDF 242 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2015 Jun 10; 137(22): 7059-7062.
Impact Factor: 13.038
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De Simone G, Monti SM, Alterio V, Buonanno M, De Luca V, Rossi M, Carginale V, Supuran CT, Capasso C, Di Fiore A
* Crystal structure of the most catalytically effective carbonic anhydrase enzyme known, SazCA from the thermophilic bacterium Sulfurihydrogenibium azorense (304 views)
Bioorg Med Chem Lett (ISSN: 0960-894x), 2015 May 1; 25(9): 2002-2006.
Impact Factor: 2.486
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Alterio V, Langella E, De Simone G, Monti SM
* Cadmium-containing carbonic anhydrase CDCA1 in marine diatom Thalassiosira weissflogii (677 views)
Mar Drugs (ISSN: 1660-3397, 1660-3397linking), 2015 Mar 25; 13(4): 1688-1697.
Impact Factor: 3.345
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Supuran CT, De Simone G
Carbonic Anhydrases: An Overview (235 views)
Carbonic Anhydrases As Biocatalysts, 2015 Jan 08; N/D: 3-13.
Impact Factor: 0
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D'Ambrosio K, De Simone G, Supuran CT
* Human Carbonic Anhydrases: Catalytic Properties, Structural Features, and Tissue Distribution (294 views)
Carbonic Anhydrases As Biocatalysts, 2015 Jan 08; N/D: 17-30.
Impact Factor: 0
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Ceruso M, Carta F, Osman SM, Alothman Z, Monti SM, Supuran CT
* Inhibition studies of bacterial, fungal and protozoan β-class carbonic anhydrases with Schiff bases incorporating sulfonamide moieties (367 views)
Bioorg Med Chem (ISSN: 0968-0896, 1464-3391, 0968-0896linking), 2015; 23(15): 4181-4187.
Impact Factor: 2.923
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Di Fiore A, Alterio V, Monti SM, De Simone G, D’Ambrosio K
* Thermostable carbonic anhydrases in biotechnological applications (492 views)
Int J Mol Sc (ISSN: 1422-0067, 1661-6596, 1422-0067linking), 2015; 16(7): 15456-15480.
Impact Factor: 3.257
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Alterio V, Pan P, Parkkila S, Buonanno M, Supuran CT, Monti SM, De Simone G
* The Structural Comparison Between Membrane-Associated Human Carbonic Anhydrases Provides Insights Into Drug Design Of Selective Inhibitors (431 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2014; 101(7): 769-778.
Impact Factor: 2.385
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Alterio V, Monti SM, De Simone G
* Thermal-stable carbonic anhydrases: a structural overview (389 views)
Subcell Biochem (ISSN: 0306-0225), 2014; 75: 387-404.
Impact Factor: 33.116
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Rami M, Dubois L, Parvathaneni NK, Alterio V, van Kuijk SJ, Monti SM, Lambin P, De Simone G, Supuran CT, Winum JY
* Hypoxia-targeting carbonic anhydrase IX inhibitors by a new series of nitroimidazole-sulfonamides/sulfamides/sulfamates (548 views)
J Med Chem (ISSN: 0022-2623, 1520-4804, 0022-2623print), 2013 Nov 14; 56(21): 8512-8520.
Impact Factor: 5.48
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Di Fiore A, Capasso C, De Luca V, Monti SM, Carginale V, Supuran CT, Scozzafava A, Pedone C, Rossi M, De Simone G
* X-ray structure of the first 'extremo-alpha-carbonic anhydrase', a dimeric enzyme from the thermophilic bacterium Sulfurihydrogenibium yellowstonense YO3AOP1 (670 views)
Acta Crystallogr D Biol Crystallogr (ISSN: 0907-4449, 0907-4449linking), 2013 Jun; 69(6): 1150-1159.
Impact Factor: 7.232
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Hunger K, Buschhaus L, Biemann L, Braun M, Kovalenko S, Improta R, Kleinermanns K
* UV-light-induced hydrogen transfer in guanosine-guanosine aggregates (431 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Apr; 19(17): 5425-5431.
Impact Factor: 5.696
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Buanne P, Renzone G, Monteleone F, Vitale M, Monti SM, Sandomenico A, Garbi C, Montanaro D, Accardo M, Troncone G, Zatovicova M, Csaderova L, Supuran CT, Pastorekova S, Scaloni A, De Simone G, Zambrano N
* Characterization of carbonic anhydrase ix interactome reveals proteins assisting its nuclear localization in hypoxic cells (394 views)
J Proteome Res (ISSN: 1535-3893), 2013 Jan; 12(1): 282-292.
Impact Factor: 5.001
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Alterio V, Di Fiore A, D'Ambrosio K, Supuran CT, De Simone G
* Multiple binding modes of inhibitors to carbonic anhydrases: How to design specific drugs targeting 15 different isoforms? (462 views)
Chem Rev (ISSN: 0009-2665), 2012 Sep; 112(8): 4421-4468.
Impact Factor: 41.298
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De Simone G
* Editorial: Zinc Metallo-Enzymes As Target For Drug Design (443 views)
Curr Med Chem (ISSN: 0929-8673, 1875-533x, 1875-533xelectronic), 2012 Feb; 19(6): 820-1012.
Impact Factor: 4.07
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Monti SM, Maresca A, Viparelli F, Carta F, De Simone G, Muehlschlegel FA, Scozzafava A, Supuran CT
* Dithiocarbamates are strong inhibitors of the beta-class fungal carbonic anhydrases from Cryptococcus neoformans, Candida albicans and Candida glabrata (392 views)
Bioorg Med Chem Lett (ISSN: 0960-894x), 2012 Jan 15; 22(2): 859-862.
Impact Factor: 2.338
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Biemann L, Kovalenko SA, Kleinermanns K, Mahrwald R, Markert M, Improta R
* Excited state proton transfer is not involved in the ultrafast deactivation of Guanine-cytosine pair in solution (302 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2011 Dec 14; 133(49): 19664-19667.
Impact Factor: 9.907
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Alterio V, Monti SM, Truppo E, Pedone C, Supuran CT, De Simone G
* The first example of a significant active site conformational rearrangement in a carbonic anhydrase-inhibitor adduct: The carbonic anhydrase I-topiramate complex (448 views)
Org Biomol Chem (ISSN: 1477-0520, 1477-0539, 1477-0539electronic), 2010 Sep 7; 8(15): 3528-3533.
Impact Factor: 3.451
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Alterio V, Hilvo M, Di Fiore A, Supuran CT, Pan P, Parkkila S, Scaloni A, Pastorek J, Pastorekova S, Pedone C, Scozzafava A, Monti SM, De Simone G
* Crystal structure of the catalytic domain of the tumor-associated human carbonic anhydrase IX (573 views)
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2009 Sep 22; 106(38): 16233-16238.
Impact Factor: 9.432
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De Simone G, Scozzafava A, Supuran CT
* Which Carbonic Anhydrases are Targeted by the Antiepileptic Sulfonamides and Sulfamates? (366 views)
Chem Biol Drug Des (ISSN: 1747-0277, 1747-0285), 2009 Sep; 74(3): 317-321.
Impact Factor: 2.473
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De Simone G, Supuran CT
* Drug Design of Antiobesity Carbonic Anhydrase Inhibitors (336 views)
Drug Des Of Zinc Enzyme Inhibitors (ISSN: 9780-4702, 9780-470275009), 2009; 66(DECEMBERSPEC.I): 241-254.
Impact Factor: 1.156
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Santoro F, Barone V, Improta R
* The Excited States Decay Of The A-T Dna: A Pcm/Td-Dft Study In Aqueous Solution Of The (9-Methyl-Adenine) 2 (1-Methyl-Thymine) 2 Stacked Tetramer (241 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(42): 15232-15245.
Impact Factor: 8.58
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Supuran CT, De Simone G
Carbonic anhydrases--an overview (355 views)
Curr Pharm Des, 2008; 14(7): 603-614.
Impact Factor: 0
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Hilvo M, Innocenti A, Monti SM, De Simone G, Supuran CT, Parkkila S
* Recent advances in research on the most novel carbonic anhydrases, CA XIII and XV (497 views)
Curr Pharm Des Current Pharmaceutical Design (ISSN: 1381-6128, 1873-4286), 2008; 14(7): 672-678.
Impact Factor: 4.399
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46 Records (46 excluding Abstracts).
Total impact factor: 281.417 (281.417 excluding Abstracts).
Total 5 year impact factor: 249.745 (249.745 excluding Abstracts).
Total impact factor: 281.417 (281.417 excluding Abstracts).
Total 5 year impact factor: 249.745 (249.745 excluding Abstracts).
304 views. Last view on Saturday 20 May 2023, 18:10:24
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