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2HKF
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BU of 2hkf by Molmil
Crystal structure of the Complex Fab M75- Peptide
Descriptor: Carbonic anhydrase 9, Immunoglobulin Heavy chain Fab fragment, Immunoglobulin Light chain Fab fragment
Authors:Kral, V, Mader, P, Stouracova, R, Fabry, M, Horejsi, M, Brynda, J.
Deposit date:2006-07-04
Release date:2007-11-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Stabilization of antibody structure upon association to a human carbonic anhydrase IX epitope studied by X-ray crystallography, microcalorimetry, and molecular dynamics simulations.
Proteins, 71, 2008
2HKH
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BU of 2hkh by Molmil
Crystal structure of the Fab M75
Descriptor: GLYCEROL, Immunoglobulin Heavy chain Fab fragment, Immunoglobulin Light chain Fab fragment
Authors:Kral, V, Mader, P, Stouracova, R, Fabry, M, Sedlacek, J, Brynda, J.
Deposit date:2006-07-04
Release date:2007-11-13
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Stabilization of antibody structure upon association to a human carbonic anhydrase IX epitope studied by X-ray crystallography, microcalorimetry, and molecular dynamics simulations.
Proteins, 71, 2008
9NSE
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BU of 9nse by Molmil
BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE, ETHYL-ISOSELENOUREA COMPLEX
Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLIC ACID, ...
Authors:Li, H, Raman, C.S, Martasek, P, Kral, V, Masters, B.S.S, Poulos, T.L.
Deposit date:1999-01-13
Release date:2000-10-25
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Mapping the active site polarity in structures of endothelial nitric oxide synthase heme domain complexed with isothioureas.
J.Inorg.Biochem., 81, 2000
1ZTZ
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BU of 1ztz by Molmil
Crystal structure of HIV protease- metallacarborane complex
Descriptor: COBALT BIS(1,2-DICARBOLLIDE), PROTEASE RETROPEPSIN, autoproteolytic tetrapeptide
Authors:Cigler, P, Kozisek, M, Rezacova, P, Brynda, J, Otwinowski, Z, Sedlacek, J, Bodem, J, Kraeusslich, H.-G, Kral, V, Konvalinka, J.
Deposit date:2005-05-28
Release date:2005-11-01
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:From nonpeptide toward noncarbon protease inhibitors: Metallacarboranes as specific and potent inhibitors of HIV protease
Proc.Natl.Acad.Sci.USA, 102, 2005
3NSE
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BU of 3nse by Molmil
BOVINE ENOS, H4B-FREE, SEITU COMPLEX
Descriptor: ACETATE ION, ARGININE, CACODYLATE ION, ...
Authors:Raman, C.S, Li, H, Martasek, P, Kral, V, Masters, B.S.S, Poulos, T.L.
Deposit date:1998-09-23
Release date:1999-05-18
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of constitutive endothelial nitric oxide synthase: a paradigm for pterin function involving a novel metal center.
Cell(Cambridge,Mass.), 95, 1998
4NSE
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BU of 4nse by Molmil
BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE, H4B-FREE, L-ARG COMPLEX
Descriptor: ACETATE ION, ARGININE, CACODYLATE ION, ...
Authors:Raman, C.S, Li, H, Martasek, P, Kral, V, Masters, B.S.S, Poulos, T.L.
Deposit date:1998-10-07
Release date:1999-05-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal structure of constitutive endothelial nitric oxide synthase: a paradigm for pterin function involving a novel metal center.
Cell(Cambridge,Mass.), 95, 1998
2NSE
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BU of 2nse by Molmil
BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE SUBSTRATE COMPLEX
Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, ARGININE, CACODYLATE ION, ...
Authors:Raman, C.S, Li, H, Martasek, P, Kral, V, Masters, B.S.S, Poulos, T.L.
Deposit date:1998-08-13
Release date:1999-05-25
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Crystal structure of constitutive endothelial nitric oxide synthase: a paradigm for pterin function involving a novel metal center.
Cell(Cambridge,Mass.), 95, 1998
1D1W
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BU of 1d1w by Molmil
BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN COMPLEXED WITH 2-AMINOTHIAZOLINE (H4B BOUND)
Descriptor: 2-AMINOTHIAZOLINE, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ...
Authors:Li, H, Raman, C.S, Martasek, P, Kral, V, Masters, B.S.S, Poulos, T.L.
Deposit date:1999-09-21
Release date:2000-10-25
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Mapping the active site polarity in structures of endothelial nitric oxide synthase heme domain complexed with isothioureas.
J.Inorg.Biochem., 81, 2000
1ED4
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BU of 1ed4 by Molmil
BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN COMPLEXED WITH IPITU (H4B FREE)
Descriptor: ACETATE ION, CACODYLIC ACID, GLYCEROL, ...
Authors:Raman, C.S, Li, H, Martasek, P, Kral, V, Masters, B.S.S, Poulos, T.L.
Deposit date:2000-01-26
Release date:2000-10-25
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Mapping the active site polarity in structures of endothelial nitric oxide synthase heme domain complexed with isothioureas.
J.Inorg.Biochem., 81, 2000
1NSE
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BU of 1nse by Molmil
BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE
Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLATE ION, ...
Authors:Raman, C.S, Li, H, Martasek, P, Kral, V, Masters, B.S.S, Poulos, T.L.
Deposit date:1998-05-14
Release date:1999-05-18
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of constitutive endothelial nitric oxide synthase: a paradigm for pterin function involving a novel metal center.
Cell(Cambridge,Mass.), 95, 1998
5OGP
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BU of 5ogp by Molmil
Metalacarborane inhibitors of Carbonic Anhydrase IX
Descriptor: Carbonic anhydrase 2, ZINC ION, cobaltcarborane
Authors:Brynda, J, Rezacova, P, Pospisilova, K, Kugler, M, Gruner, B, Sicha, V.
Deposit date:2017-07-13
Release date:2018-08-01
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Metallacarborane Sulfamides: Unconventional, Specific, and Highly Selective Inhibitors of Carbonic Anhydrase IX.
J.Med.Chem., 2019
5OGN
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BU of 5ogn by Molmil
Metalacarborane inhibitors of Carbonic Anhydrase IX
Descriptor: Carbonic anhydrase 2, ZINC ION, cobaltcarborane
Authors:Brynda, J, Rezacova, P, Pospisilova, K, Kugler, M, Gruner, B, Sicha, V.
Deposit date:2017-07-13
Release date:2018-08-01
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Metallacarborane Sulfamides: Unconventional, Specific, and Highly Selective Inhibitors of Carbonic Anhydrase IX.
J.Med.Chem., 2019
6RZX
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BU of 6rzx by Molmil
Carbonic Anhydrase CAIX mimic in complex with inhibitor FBSA
Descriptor: 1,1,2,2,3,3,4,4,4-nonakis(fluoranyl)butane-1-sulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Kugler, M, Brynda, J, Rezacova, P.
Deposit date:2019-06-13
Release date:2020-06-03
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1 Å)
Cite:Identification of Novel Carbonic Anhydrase IX Inhibitors Using High-Throughput Screening of Pooled Compound Libraries by DNA-Linked Inhibitor Antibody Assay (DIANA).
SLAS Discov, 25, 2020
6GXB
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BU of 6gxb by Molmil
Carbonic Anhydrase CAIX mimic in complex with inhibitor JS13
Descriptor: Carbonic anhydrase 2, ZINC ION, ~{N}-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]ethanamide
Authors:Brynda, J, Rezacova, P, Pospisilova, K.
Deposit date:2018-06-27
Release date:2019-05-08
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Inhibitor-Polymer Conjugates as a Versatile Tool for Detection and Visualization of Cancer-Associated Carbonic Anhydrase Isoforms
Acs Omega, 4, 2019
6GXE
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BU of 6gxe by Molmil
Carbonic Anhydrase CAIX mimic in complex with inhibitor JS14
Descriptor: 3-[2-[2-[2-[2-(aminomethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]propanamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Brynda, J, Rezacova, P, Pospisilova, K.
Deposit date:2018-06-27
Release date:2019-05-08
Last modified:2019-12-25
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Inhibitor-Polymer Conjugates as a Versatile Tool for Detection and Visualization of Cancer-Associated Carbonic Anhydrase Isoforms
Acs Omega, 2019
6T7U
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BU of 6t7u by Molmil
Carborane inhibitor of Carbonic Anhydrase IX
Descriptor: Carbonic anhydrase 2, Carborane inhibitor, ZINC ION
Authors:Brynda, J, Rezacova, P, Kugler, M, Gruner, B.
Deposit date:2019-10-23
Release date:2020-06-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Sulfonamido carboranes as highly selective inhibitors of cancer-specific carbonic anhydrase IX.
Eur.J.Med.Chem., 200, 2020
6T9Z
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BU of 6t9z by Molmil
Nidocarborane inhibitor of Carbonic Anhydrase IX
Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, Nidocarborane, ...
Authors:Brynda, J, Rezacova, P, Kugler, M, Gruner, B.
Deposit date:2019-10-29
Release date:2020-06-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Sulfonamido carboranes as highly selective inhibitors of cancer-specific carbonic anhydrase IX.
Eur.J.Med.Chem., 200, 2020
3I8W
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BU of 3i8w by Molmil
Crystal structure of a metallacarborane inhibitor bound to HIV protease
Descriptor: CHLORIDE ION, COBALT BIS(1,2-DICARBOLLIDE), GLYCEROL, ...
Authors:Rezacova, P.
Deposit date:2009-07-10
Release date:2009-12-01
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design of HIV Protease Inhibitors Based on Inorganic Polyhedral Metallacarboranes
J.Med.Chem., 52, 2009
6S03
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BU of 6s03 by Molmil
Carbonic Anhydrase CAIX mimic in complex with inhibitor I39LT379
Descriptor: 4-[[4-[5,5-dimethyl-2-(6-methylpyridin-2-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]pyridin-2-yl]amino]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Kugler, M, Brynda, J, Rezacova, P.
Deposit date:2019-06-13
Release date:2020-06-03
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Identification of Novel Carbonic Anhydrase IX Inhibitors Using High-Throughput Screening of Pooled Compound Libraries by DNA-Linked Inhibitor Antibody Assay (DIANA).
SLAS Discov, 25, 2020
6YZL
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BU of 6yzl by Molmil
Closo-carborane methyl-sulfonamide in complex with CA IX mimic
Descriptor: Carbonic anhydrase 2, Carborane methyl-sulfonamide, ZINC ION
Authors:Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P.
Deposit date:2020-05-07
Release date:2020-10-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX.
J Enzyme Inhib Med Chem, 35, 2020
6YZP
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BU of 6yzp by Molmil
Carborane nido-hexyl-sulfonamide in complex with CA IX mimic
Descriptor: Carbonic anhydrase 2, Carborane nido-hexyl-sulfonamide, ZINC ION
Authors:Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P.
Deposit date:2020-05-07
Release date:2020-10-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX.
J Enzyme Inhib Med Chem, 35, 2020
6YZV
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BU of 6yzv by Molmil
Closo-carborane ethyl-sulfonamide in complex with CA II
Descriptor: Carbonic anhydrase 2, Carborane ethyl-sulfonamide, ZINC ION
Authors:Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P.
Deposit date:2020-05-07
Release date:2020-10-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX.
J Enzyme Inhib Med Chem, 35, 2020
6NSE
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BU of 6nse by Molmil
BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE, H4B-FREE, CANAVANINE COMPLEX
Descriptor: ACETATE ION, CACODYLIC ACID, GLYCEROL, ...
Authors:Raman, C.S, Li, H, Martasek, P, Masters, B.S.S, Poulos, T.L.
Deposit date:1999-01-13
Release date:2002-05-29
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Crystal Structures of the Heme Domain of Bovine Endothelial Nitric Oxide Synthase Complexed with Arginine Analogues
To be Published
6YKH
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BU of 6ykh by Molmil
Metala-Carborane di-ethyl-sulfonamide (cis isomer) in complex with CA IX mimic
Descriptor: Carbonic anhydrase 2, Metala-Carborane di-ethyl-sulfonamide, ZINC ION
Authors:Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P.
Deposit date:2020-04-06
Release date:2020-09-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Cobalt Bis(dicarbollide) Alkylsulfonamides: Potent and Highly Selective Inhibitors of Tumor Specific Carbonic Anhydrase IX.
Chempluschem, 86, 2021
6YJ3
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BU of 6yj3 by Molmil
Metala-Carborane di-propyl-sulfonamide
Descriptor: Carbonic anhydrase 2, Metala-Carborane di-propyl-sulfonamide, ZINC ION
Authors:Brynda, J, Rezacova, P, Pospisilova, K, Kugler, M.
Deposit date:2020-04-02
Release date:2020-09-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Cobalt Bis(dicarbollide) Alkylsulfonamides: Potent and Highly Selective Inhibitors of Tumor Specific Carbonic Anhydrase IX.
Chempluschem, 86, 2021

 

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