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2CA2
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BU of 2ca2 by Molmil
CRYSTALLOGRAPHIC STUDIES OF INHIBITOR BINDING SITES IN HUMAN CARBONIC ANHYDRASE II. A PENTACOORDINATED BINDING OF THE SCN-ION TO THE ZINC AT HIGH P*H
Descriptor: CARBONIC ANHYDRASE II, MERCURY (II) ION, THIOCYANATE ION, ...
Authors:Eriksson, A.E, Kylsten, P.M, Jones, T.A, Liljas, A.
Deposit date:1989-02-06
Release date:1990-01-15
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystallographic studies of inhibitor binding sites in human carbonic anhydrase II: a pentacoordinated binding of the SCN- ion to the zinc at high pH.
Proteins, 4, 1988
2EU2
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BU of 2eu2 by Molmil
Human Carbonic Anhydrase II in complex with novel inhibitors
Descriptor: (R)-1-AMINO-1-[5-(DIMETHYLAMINO)-1,3,4-THIADIAZOL-2-YL]METHANESULFONAMIDE, Carbonic anhydrase 2, ZINC ION
Authors:Fisher, S.Z, Govindasamy, L, Boyle, N, Agbandje-McKenna, M, Silverman, D.N, Blackburn, G.M, McKenna, R.
Deposit date:2005-10-28
Release date:2006-07-11
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:X-ray crystallographic studies reveal that the incorporation of spacer groups in carbonic anhydrase inhibitors causes alternate binding modes.
Acta Crystallogr.,Sect.F, 62, 2006
2EZ7
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BU of 2ez7 by Molmil
Carbonic anhydrase activators. Activation of isozymes I, II, IV, VA, VII and XIV with L- and D-histidine and crystallographic analysis of their adducts with isoform II: engineering proton transfer processes within the active site of an enzyme
Descriptor: Carbonic anhydrase 2, D-HISTIDINE, MERCURY (II) ION, ...
Authors:Temperini, C, Scozzafava, A, Vullo, D, Supuran, C.T.
Deposit date:2005-11-10
Release date:2006-07-18
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Carbonic Anhydrase Activators. Activation of Isozymes I, II, IV, VA, VII, and XIV with L- and D-Histidine and Crystallographic Analysis of Their Adducts with Isoform II: Engineering Proton-Transfer Processes within the Active Site of an Enzyme.
Chemistry, 12, 2006
2F14
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BU of 2f14 by Molmil
Tne Crystal Structure of the Human Carbonic Anhydrase II in Complex with a Fluorescent Inhibitor
Descriptor: 4-(HYDROXYMERCURY)BENZOIC ACID, 5-{[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONOTHIOYL]AMINO}-2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)BENZOIC ACID, Carbonic anhydrase 2, ...
Authors:Alterio, V, Pedone, C, De Simone, G.
Deposit date:2005-11-14
Release date:2006-10-24
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Carbonic anhydrase inhibitors: X-ray and molecular modeling study for the interaction of a fluorescent antitumor sulfonamide with isozyme II and IX.
J.Am.Chem.Soc., 128, 2006
5FNG
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BU of 5fng by Molmil
Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination
Descriptor: 5-[(4-chlorophenyl)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene, CARBONIC ANHYDRASE 2, ZINC ION
Authors:Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A.
Deposit date:2015-11-15
Release date:2016-03-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
5FL6
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BU of 5fl6 by Molmil
Three dimensional structure of human carbonic anhydrase IX in complex with 5-(1-(4-Methylphenyl)-1H-1,2,3-triazol-4-yl)thiophene-2- sulfonamide
Descriptor: 5-[1-(4-methylphenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide, ACETIC ACID, CARBONIC ANHYDRASE IX, ...
Authors:Leitans, J, Tars, K, Zalubovskis, R.
Deposit date:2015-10-21
Release date:2015-11-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:An Efficient Expression and Crystallization System of the Cancer Asociated Carbonic Anhydrase Isoform Ix.
J.Med.Chem., 58, 2015
6VKG
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BU of 6vkg by Molmil
Human carbonic anhydrase IX mimic with Epacadostat bound
Descriptor: N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide, SULFATE ION, ZINC ION, ...
Authors:Peat, T.S, Carta, F, Supuran, C.T.
Deposit date:2020-01-20
Release date:2020-03-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:X-ray crystallography of Epacadostat in adduct with Carbonic Anhydrase IX.
Bioorg.Chem., 97, 2020
5FNK
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BU of 5fnk by Molmil
Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination
Descriptor: (~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid, ACETIC ACID, CARBONIC ANHYDRASE 2, ...
Authors:Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A.
Deposit date:2015-11-15
Release date:2016-03-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
5FLT
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BU of 5flt by Molmil
Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination
Descriptor: 3-phenoxybenzoic acid, GLYCEROL, HUMAN CARBONIC ANHYDRASE 2, ...
Authors:Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A.
Deposit date:2015-10-28
Release date:2016-03-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
3RJ7
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BU of 3rj7 by Molmil
Human carbonic anhydrase II complexed with its inhibitor rhenium(I)triscarbonyl-cyclopentadienyl-carboxy-4-aminomethylbenzene-sulfonamide
Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, MERCURIBENZOIC ACID, ...
Authors:Spingler, B, Can, D, Alberto, R.
Deposit date:2011-04-15
Release date:2012-02-29
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:[(Cp-R)M(CO)(3) ] (M=Re or (99m) Tc) Arylsulfonamide, Arylsulfamide, and Arylsulfamate Conjugates for Selective Targeting of Human Carbonic Anhydrase IX.
Angew.Chem.Int.Ed.Engl., 51, 2012
3R16
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BU of 3r16 by Molmil
Human CAII bound to N-(4-sulfamoylphenyl)-2-(thiophen-2-yl) acetamide
Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Biswas, S, McKenna, R, Supuran, C.T.
Deposit date:2011-03-09
Release date:2011-05-25
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Conformational variability of different sulfonamide inhibitors with thienyl-acetamido moieties attributes to differential binding in the active site of cytosolic human carbonic anhydrase isoforms.
Bioorg.Med.Chem., 19, 2011
3RGE
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BU of 3rge by Molmil
Crystal structure of the W5H mutant of human carbonic anhydrase II
Descriptor: Carbonic anhydrase 2, ZINC ION
Authors:Domsic, J.F, Robbins, A.H, McKenna, R.
Deposit date:2011-04-08
Release date:2012-02-22
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.096 Å)
Cite:Structure and catalysis by carbonic anhydrase II: role of active-site tryptophan 5.
Arch.Biochem.Biophys., 516, 2011
3RYV
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BU of 3ryv by Molmil
Carbonic Anhydrase complexed with N-ethyl-4-sulfamoylbenzamide
Descriptor: Carbonic anhydrase 2, N-ethyl-4-sulfamoylbenzamide, 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 (1.2 Å)
Cite:Fluoroalkyl and alkyl chains have similar hydrophobicities in binding to the "hydrophobic wall" of carbonic anhydrase.
J.Am.Chem.Soc., 133, 2011
3RZ1
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BU of 3rz1 by Molmil
Fluoroalkyl and Alkyl Chains Have Similar Hydrophobicities in Binding to the Hydrophobic Wall of Carbonic Anhydrase
Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, N-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4-sulfamoylbenzamide, ...
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 (1.51 Å)
Cite:Fluoroalkyl and alkyl chains have similar hydrophobicities in binding to the "hydrophobic wall" of carbonic anhydrase.
J.Am.Chem.Soc., 133, 2011
3RYJ
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BU of 3ryj by Molmil
Carbonic Anhydrase complexed with 4-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
Descriptor: 4-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide, Carbonic anhydrase 2, ZINC ION
Authors:Snyder, P.W, Bai, S, Heroux, A, Whitesides, G.M.
Deposit date:2011-05-11
Release date:2011-08-10
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Fluoroalkyl and alkyl chains have similar hydrophobicities in binding to the "hydrophobic wall" of carbonic anhydrase.
J.Am.Chem.Soc., 133, 2011
3RZ5
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BU of 3rz5 by Molmil
Fluoroalkyl and Alkyl Chains Have Similar Hydrophobicities in Binding to the Hydrophobic Wall of Carbonic Anhydrase
Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, N-pentyl-4-sulfamoylbenzamide, ...
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 (1.65 Å)
Cite:Fluoroalkyl and alkyl chains have similar hydrophobicities in binding to the "hydrophobic wall" of carbonic anhydrase.
J.Am.Chem.Soc., 133, 2011
5GMN
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BU of 5gmn by Molmil
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
3SBH
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BU of 3sbh by Molmil
Crystal structure of human carbonic anhydrase isozyme II with 4-{[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]acetyl}benzenesulfonamide
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide, BICINE, ...
Authors:Grazulis, S, Manakova, E, Tamulaitiene, G.
Deposit date:2011-06-05
Release date:2012-04-11
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Design of [(2-pyrimidinylthio)acetyl]benzenesulfonamides as inhibitors of human carbonic anhydrases.
Eur.J.Med.Chem., 51, 2012
3RYY
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BU of 3ryy by Molmil
Fluoroalkyl and Alkyl Chains Have Similar Hydrophobicities in Binding to the Hydrophobic Wall of Carbonic Anhydrase
Descriptor: Carbonic anhydrase 2, N-propyl-4-sulfamoylbenzamide, 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 (1.16 Å)
Cite:Fluoroalkyl and alkyl chains have similar hydrophobicities in binding to the "hydrophobic wall" of carbonic anhydrase.
J.Am.Chem.Soc., 133, 2011
3RZ8
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BU of 3rz8 by Molmil
Fluoroalkyl and Alkyl Chains Have Similar Hydrophobicities in Binding to the Hydrophobic Wall of Carbonic Anhydrase
Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, N-hexyl-4-sulfamoylbenzamide, ...
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 (1.7 Å)
Cite:Fluoroalkyl and alkyl chains have similar hydrophobicities in binding to the "hydrophobic wall" of carbonic anhydrase.
J.Am.Chem.Soc., 133, 2011
3RYX
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BU of 3ryx by Molmil
Fluoroalkyl and Alkyl Chains Have Similar Hydrophobicities in Binding to the Hydrophobic Wall of Carbonic Anhydrase
Descriptor: Carbonic anhydrase 2, N-(2,2,3,3,3-pentafluoropropyl)-4-sulfamoylbenzamide, 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 (1.6 Å)
Cite:Fluoroalkyl and alkyl chains have similar hydrophobicities in binding to the "hydrophobic wall" of carbonic anhydrase.
J.Am.Chem.Soc., 133, 2011
3S72
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BU of 3s72 by Molmil
The origin of the hydrophobic effect in the molecular recognition of arylsulfonamides by carbonic anhydrase
Descriptor: 1H-benzimidazole-2-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Snyder, P.W, Heroux, A, Whitesides, G.W.
Deposit date:2011-05-26
Release date:2011-10-19
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase.
Proc.Natl.Acad.Sci.USA, 108, 2011
3S78
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BU of 3s78 by Molmil
The origin of the hydrophobic effect in the molecular recognition of arylsulfonamides by carbonic anhydrase
Descriptor: Carbonic anhydrase 2, ZINC ION, thiophene-2-sulfonamide
Authors:Snyder, P.W, Heroux, A, Whitesides, G.W.
Deposit date:2011-05-26
Release date:2011-10-19
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase.
Proc.Natl.Acad.Sci.USA, 108, 2011
5GMM
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BU of 5gmm by Molmil
Crystal structure of human Carbonic anhydrase I in complex with polmacoxib
Descriptor: 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide, Carbonic anhydrase 1, 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 (2.003 Å)
Cite:Structural insight into the inhibition of carbonic anhydrase by the COX-2-selective inhibitor polmacoxib (CG100649).
Biochem. Biophys. Res. Commun., 478, 2016
6WQ4
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BU of 6wq4 by Molmil
Carbonic Anhydrase II Complexed with 2-((2-Cyanoethyl)(phenethyl)amino)-N-phenethyl-N-(4-sulfamoylphenethyl)acetamide
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R.
Deposit date:2020-04-28
Release date:2020-06-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020

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