6QFU
 
 | | Human carbonic anhydrase II with bound IrCp* complex (cofactor 7) to generate an artificial transfer hydrogenase (ATHase) | | Descriptor: | 4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide, Carbonic anhydrase 2, SULFATE ION, ... | | Authors: | Rebelein, J.G. | | Deposit date: | 2019-01-10 | | Release date: | 2019-04-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Chemical Optimization of Whole-Cell Transfer Hydrogenation Using Carbonic Anhydrase as Host Protein.
Acs Catalysis, 9, 2019
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3NB5
 | | Human carbonic anhydrase II in complex with 2-(3-chloro-4-hydroxyphenyl)-N-(4-sulfamoylphenethyl)acetamide | | Descriptor: | 2-(3-chloro-4-hydroxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Hofmann, A, Osman, A, Davis, R.A. | | Deposit date: | 2010-06-02 | | Release date: | 2011-04-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Natural Product-Based Phenols as Novel Probes for Mycobacterial and Fungal Carbonic Anhydrases
J.Med.Chem., 54, 2011
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1YO0
 | | Proton Transfer from His200 in Human Carbonic Anhydrase II | | Descriptor: | CHLORIDE ION, Carbonic anhydrase II, ZINC ION | | Authors: | Bhatt, D, Tu, C, Fisher, S.Z, Hernandez Prada, J.A, McKenna, R, Silverman, D.N. | | Deposit date: | 2005-01-26 | | Release date: | 2005-09-20 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Proton transfer in a Thr200His mutant of human carbonic anhydrase II
Proteins, 61, 2005
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5EOI
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4Q7S
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2WD3
 | | Highly Potent First Examples of Dual Aromatase-Steroid Sulfatase Inhibitors based on a Biphenyl Template | | Descriptor: | 3-CHLORO-2'-CYANO-5'-(1H-1,2,4-TRIAZOL-1-YLMETHYL)BIPHENYL-4-YL SULFAMATE, CARBONIC ANHYDRASE 2, ZINC ION | | Authors: | Woo, L.W.L, Jackson, T, Putey, A, Cozier, G, Leonard, P, Acharya, K.R, Chander, S.K, Purohit, A, Reed, M.J, Potter, B.V.L. | | Deposit date: | 2009-03-19 | | Release date: | 2010-02-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Highly Potent First Examples of Dual Aromatase-Steroid Sulfatase Inhibitors Based on a Biphenyl Template.
J.Med.Chem., 53, 2010
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3RZ7
 | | Fluoroalkyl and Alkyl Chains Have Similar Hydrophobicities in Binding to the Hydrophobic Wall of Carbonic Anhydrase | | Descriptor: | 4-sulfamoyl-N-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)benzamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Snyder, P.W, Bai, S, Heroux, A, Whitesides, G.W. | | Deposit date: | 2011-05-11 | | Release date: | 2011-08-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fluoroalkyl and alkyl chains have similar hydrophobicities in binding to the "hydrophobic wall" of carbonic anhydrase.
J.Am.Chem.Soc., 133, 2011
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4XE1
 | | Human carbonic anhydrase II in complex with 6-SULFAMOYL-SACCHARIN | | Descriptor: | 3-oxo-2,3-dihydro-1,2-benzothiazole-6-sulfonamide 1,1-dioxide, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, ... | | Authors: | Alterio, V, De Simone, G. | | Deposit date: | 2014-12-21 | | Release date: | 2015-03-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | X-ray crystallographic and kinetic investigations of 6-sulfamoyl-saccharin as a carbonic anhydrase inhibitor.
Org.Biomol.Chem., 13, 2015
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3T83
 | | Human Carbonic Anhydrase II in complex with Acetylated Carbohydrate Sulfamates | | Descriptor: | 2,3,4-tri-O-propanoyl-6-O-sulfamoyl-alpha-D-glucopyranose, 2,3,4-tri-O-propanoyl-6-O-sulfamoyl-beta-D-glucopyranose, Carbonic anhydrase 2, ... | | Authors: | Hofmann, A, Wang, C.K. | | Deposit date: | 2011-08-01 | | Release date: | 2011-10-19 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Promiscuity of carbonic anhydrase II. Unexpected ester hydrolysis of carbohydrate-based sulfamate inhibitors.
J.Am.Chem.Soc., 133, 2011
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3CAJ
 | | Crystal structure of the human carbonic anhydrase II in complex with ethoxzolamide | | Descriptor: | 6-ethoxy-1,3-benzothiazole-2-sulfonamide, CHLORIDE ION, Carbonic anhydrase 2, ... | | Authors: | Di Fiore, A, De Simone, G. | | Deposit date: | 2008-02-20 | | Release date: | 2008-04-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Carbonic anhydrase inhibitors: the X-ray crystal structure of ethoxzolamide complexed to human isoform II reveals the importance of thr200 and gln92 for obtaining tight-binding inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
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4QTL
 | | Crystal structure of human carbonic anhydrase isozyme II with inhibitor | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2014-07-08 | | Release date: | 2015-04-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Functionalization of Fluorinated Benzenesulfonamides and Their Inhibitory Properties toward Carbonic Anhydrases
Chemmedchem, 10, 2015
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6E91
 | | CA IX mimic Complexed with Steroidal Sulfamate Compound STX 2484 | | Descriptor: | 7-methoxy-6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium, Carbonic anhydrase 2, ZINC ION | | Authors: | Andring, J.T, Mckenna, R. | | Deposit date: | 2018-07-31 | | Release date: | 2019-03-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 3,17 beta-Bis-sulfamoyloxy-2-methoxyestra-1,3,5(10)-triene and Nonsteroidal Sulfamate Derivatives Inhibit Carbonic Anhydrase IX: Structure-Activity Optimization for Isoform Selectivity.
J. Med. Chem., 62, 2019
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5GMN
 | | Crystal structure of human carbonic anhydrase II in complex with polmacoxib | | Descriptor: | 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Kim, H.T, Hwang, K.Y. | | Deposit date: | 2016-07-14 | | Release date: | 2017-05-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural insight into the inhibition of carbonic anhydrase by the COX-2-selective inhibitor polmacoxib (CG100649).
Biochem. Biophys. Res. Commun., 478, 2016
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1RAY
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4KNI
 | | Crystal structure of human carbonic anhydrase isozyme II with 2-Chloro-4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-chloro-4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2013-05-10 | | Release date: | 2013-11-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII
Bioorg.Med.Chem., 21, 2013
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1YO2
 | | Proton Transfer from His200 in Human Carbonic Anhydrase II | | Descriptor: | Carbonic anhydrase II, ZINC ION | | Authors: | Bhatt, D, Tu, C, Fisher, S.Z, Hernandez Prada, J.A, McKenna, R, Silverman, D.N. | | Deposit date: | 2005-01-26 | | Release date: | 2005-09-20 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Proton transfer in a Thr200His mutant of human carbonic anhydrase II
Proteins, 61, 2005
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1CNI
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6BCC
 | | Joint X-ray/neutron structure of human carbonic anhydrase II in complex with ethoxzolamide | | Descriptor: | 6-ethoxy-1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Kovalevsky, A, McKenna, R, Aggarwal, M. | | Deposit date: | 2017-10-20 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION | | Cite: | "To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
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5O07
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6BC9
 | | Joint X-ray/neutron structure of human carbonic anhydrase II in complex with dorzolamide | | Descriptor: | (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE, Carbonic anhydrase 2, ZINC ION | | Authors: | Kovalevsky, A, McKenna, R, Aggarwal, M. | | Deposit date: | 2017-10-20 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION | | Cite: | "To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
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2FNM
 | | Activation of human carbonic anhdyrase II by exogenous proton donors | | Descriptor: | ZINC ION, carbonic anhydrase 2 | | Authors: | Bhatt, D, Fisher, S.Z, Tu, C, McKenna, R, Silverman, D.N. | | Deposit date: | 2006-01-11 | | Release date: | 2006-11-28 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Location of binding sites in small molecule rescue of human carbonic anhydrase II.
Biophys.J., 92, 2007
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3M1J
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2FNK
 | | Activation of Human Carbonic Anhydrase II by exogenous proton donors | | Descriptor: | Carbonic anhydrase 2, ZINC ION | | Authors: | Bhatt, D, Fisher, S.Z, Tu, C, McKenna, R, Silverman, D.N. | | Deposit date: | 2006-01-11 | | Release date: | 2006-11-28 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Location of binding sites in small molecule rescue of human carbonic anhydrase II.
Biophys.J., 92, 2007
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1ZSC
 | | CARBONIC ANHYDRASE II MUTANT E117Q, HOLO FORM | | Descriptor: | CARBONIC ANHYDRASE II, ZINC ION | | Authors: | Lesburg, C.A, Christianson, D.W. | | Deposit date: | 1996-01-09 | | Release date: | 1996-07-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Reversal of the hydrogen bond to zinc ligand histidine-119 dramatically diminishes catalysis and enhances metal equilibration kinetics in carbonic anhydrase II.
Biochemistry, 35, 1996
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1I9Q
 | | CARBONIC ANHYDRASE II (F131V) COMPLEXED WITH 4-(AMINOSULFONYL)-N-[(3,4,5-TRIFLUOROPHENYL)METHYL]-BENZAMIDE | | Descriptor: | 4-(AMINOSULFONYL)-N-[(3,4,5-TRIFLUOROPHENYL)METHYL]-BENZAMIDE, CARBONIC ANHYDRASE II, MERCURY (II) ION, ... | | Authors: | Kim, C.-Y, Chandra, P.P, Jain, A, Christianson, D.W. | | Deposit date: | 2001-03-20 | | Release date: | 2001-03-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fluoroaromatic-fluoroaromatic interactions between inhibitors bound in the crystal lattice of human carbonic anhydrase II.
J.Am.Chem.Soc., 123, 2001
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