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PDB: 1348 件
6ECZ
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Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines.
分子名称: Carbonic anhydrase 2, N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea, ZINC ION
著者Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P.
登録日2018-08-08
公開日2018-11-28
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
6E92
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BU of 6e92 by Molmil
CA IX mimic Complexed with Steroidal Sulfamate Compound STX 2845
分子名称: 6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium, Carbonic anhydrase 2, ZINC ION
著者Andring, J.T, Mckenna, R.
登録日2018-07-31
公開日2019-03-27
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.772 Å)
主引用文献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
6E8X
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BU of 6e8x by Molmil
CA IX mimic Complexed with Steroidal Sulfamate Compound STX 140
分子名称: (13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate, Carbonic anhydrase 2, ZINC ION
著者Andring, J.T, Mckenna, R.
登録日2018-07-31
公開日2019-03-27
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献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
6E8P
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BU of 6e8p by Molmil
CA IX mimic Complexed with Steroidal Sulfamate Compound STX 49
分子名称: (14beta,17beta)-estra-1(10),2,4,6,8-pentaene-3,17-diyl disulfamate, Carbonic anhydrase 2, ZINC ION
著者Andring, J.T, Mckenna, R.
登録日2018-07-30
公開日2019-04-03
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献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
6PEA
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BU of 6pea by Molmil
High Resolution Apo Carbonic Anhydrase II
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2
著者Andring, J.T, McKenna, R.
登録日2019-06-20
公開日2020-03-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献Structure and mechanism of copper-carbonic anhydrase II: a nitrite reductase.
Iucrj, 7, 2020
6F3B
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BU of 6f3b by Molmil
Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-[(4-methylphenyl)methyl]urea inhibitor
分子名称: 1-[(4-methylphenyl)methyl]-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea, ACETATE ION, Carbonic anhydrase 1, ...
著者Ferraroni, M, Supuran, C.T, Chiapponi, D, Bozdag, M.
登録日2017-11-28
公開日2018-10-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Discovery of 4-Hydroxy-3-(3-(phenylureido)benzenesulfonamides as SLC-0111 Analogues for the Treatment of Hypoxic Tumors Overexpressing Carbonic Anhydrase IX.
J. Med. Chem., 61, 2018
6FAG
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BU of 6fag by Molmil
Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-(2-methoxyphenyl)urea inhibitor
分子名称: 1-(2-methoxyphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea, Carbonic anhydrase 1, GLYCEROL, ...
著者Ferraroni, M, Supuran, C.T, Bozdag, M, Chiapponi, D.
登録日2017-12-15
公開日2018-10-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Discovery of 4-Hydroxy-3-(3-(phenylureido)benzenesulfonamides as SLC-0111 Analogues for the Treatment of Hypoxic Tumors Overexpressing Carbonic Anhydrase IX.
J.Med.Chem., 61, 2018
6EVR
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BU of 6evr by Molmil
Crystal structure of human carbonic anhydrase I in complex with the 4-(4 acetyl-3-benzylpiperazine-1 carbonyl)benzene-1-sulfonamide inhibitor
分子名称: 4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide, ACETATE ION, Carbonic anhydrase 1, ...
著者Ferraroni, M, Supuran, C.T, Chiapponi, D, Chiaramonte, N.
登録日2017-11-02
公開日2018-06-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献2-Benzylpiperazine: A new scaffold for potent human carbonic anhydrase inhibitors. Synthesis, enzyme inhibition, enantioselectivity, computational and crystallographic studies and in vivo activity for a new class of intraocular pressure lowering agents.
Eur J Med Chem, 151, 2018
6EX1
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BU of 6ex1 by Molmil
Crystal structure of human carbonic anhydrase I in complex with the 4-[(3S)-3 benzyl-4-(4-sulfamoylbenzoyl)piperazine -1-carbonyl]benzene-1-sulfonamide inhibitor
分子名称: 4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide, ACETATE ION, Carbonic anhydrase 1, ...
著者Ferraroni, M, Supuran, C.T, Chiapponi, D, Chiaramonte, N.
登録日2017-11-07
公開日2018-10-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献2-Benzylpiperazine: A new scaffold for potent human carbonic anhydrase inhibitors. Synthesis, enzyme inhibition, enantioselectivity, computational and crystallographic studies and in vivo activity for a new class of intraocular pressure lowering agents.
Eur J Med Chem, 151, 2018
6FAF
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BU of 6faf by Molmil
Crystal structure of human carbonic anhydrase I in complex with the 3-(2,5-dimethylphenyl)-1-(2-hydroxy-5-sulfamoylphenyl)urea inhibitor
分子名称: 1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea, Carbonic anhydrase 1, GLYCEROL, ...
著者Ferraroni, M, Supuran, C.T, Bozdag, M, Chiapponi, D.
登録日2017-12-15
公開日2018-10-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Discovery of 4-Hydroxy-3-(3-(phenylureido)benzenesulfonamides as SLC-0111 Analogues for the Treatment of Hypoxic Tumors Overexpressing Carbonic Anhydrase IX.
J. Med. Chem., 61, 2018
6FE0
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BU of 6fe0 by Molmil
Three dimensional structure of human carbonic anhydrase IX in complex with benzenesulfonamide.
分子名称: 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, Carbonic anhydrase 9, ZINC ION
著者Leitans, J, Tars, K.
登録日2017-12-28
公開日2018-07-04
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Novel fluorinated carbonic anhydrase IX inhibitors reduce hypoxia-induced acidification and clonogenic survival of cancer cells.
Oncotarget, 9, 2018
6FE2
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BU of 6fe2 by Molmil
Three dimensional structure of human carbonic anhydrase IX
分子名称: Carbonic anhydrase 9, ZINC ION
著者Leitans, J, Tars, K.
登録日2017-12-28
公開日2018-07-04
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Novel fluorinated carbonic anhydrase IX inhibitors reduce hypoxia-induced acidification and clonogenic survival of cancer cells.
Oncotarget, 9, 2018
6FJJ
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BU of 6fjj by Molmil
Joint neutron and x-ray crystal structure of human carbonic anhydrase IX mimic (saccharin).
分子名称: 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, Carbonic anhydrase 2, ZINC ION
著者Fisher, S.Z.
登録日2018-01-22
公開日2019-02-06
最終更新日2024-05-01
実験手法NEUTRON DIFFRACTION (1.5 Å), X-RAY DIFFRACTION
主引用文献Using neutron crystallography to elucidate the basis of selective inhibition of carbonic anhydrase by saccharin and a derivative.
J. Struct. Biol., 205, 2019
6FE1
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BU of 6fe1 by Molmil
Three dimensional structure of human carbonic anhydrase IX in complex with benzenesulfonamide.
分子名称: 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 9, ZINC ION
著者Leitans, J, Tars, K.
登録日2017-12-28
公開日2018-07-04
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Novel fluorinated carbonic anhydrase IX inhibitors reduce hypoxia-induced acidification and clonogenic survival of cancer cells.
Oncotarget, 9, 2018
6QFW
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BU of 6qfw by Molmil
Human carbonic anhydrase II with bound IrCp* complex (cofactor 9) to generate an artificial transfer hydrogenase (ATHase)
分子名称: 4-[3-(8-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8$l^{4}-diaza-9$l^{7}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)propyl]benzenesulfonamide, Carbonic anhydrase 2, IRIDIUM ION, ...
著者Rebelein, J.G.
登録日2019-01-10
公開日2019-04-17
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Chemical Optimization of Whole-Cell Transfer Hydrogenation Using Carbonic Anhydrase as Host Protein.
Acs Catalysis, 9, 2019
6QFV
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BU of 6qfv by Molmil
Human carbonic anhydrase II with bound IrCp* complex (cofactor 8) to generate an artificial transfer hydrogenase (ATHase)
分子名称: 4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-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, ...
著者Rebelein, J.G.
登録日2019-01-10
公開日2019-04-17
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Chemical Optimization of Whole-Cell Transfer Hydrogenation Using Carbonic Anhydrase as Host Protein.
Acs Catalysis, 9, 2019
6QL3
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BU of 6ql3 by Molmil
Crystal structure of chimeric carbonic anhydrase VI with 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
分子名称: 1,2-ETHANEDIOL, 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, BENZOIC ACID, ...
著者Smirnov, A, Manakova, E, Grazulis, S.
登録日2019-01-31
公開日2019-09-25
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Engineered Carbonic Anhydrase VI-Mimic Enzyme Switched the Structure and Affinities of Inhibitors.
Sci Rep, 9, 2019
6G9U
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BU of 6g9u by Molmil
Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide
分子名称: 4-[2-[3-(cyclooctylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid, Carbonic anhydrase 9, ZINC ION
著者Leitans, J, Tars, K.
登録日2018-04-11
公開日2018-07-04
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Novel fluorinated carbonic anhydrase IX inhibitors reduce hypoxia-induced acidification and clonogenic survival of cancer cells.
Oncotarget, 9, 2018
6QL2
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BU of 6ql2 by Molmil
Crystal structure of chimeric carbonic anhydrase VI with ethoxzolamide.
分子名称: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-ethoxy-1,3-benzothiazole-2-sulfonamide, ...
著者Smirnov, A, Manakova, E, Grazulis, S.
登録日2019-01-31
公開日2019-09-25
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Engineered Carbonic Anhydrase VI-Mimic Enzyme Switched the Structure and Affinities of Inhibitors.
Sci Rep, 9, 2019
6QFU
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BU of 6qfu by Molmil
Human carbonic anhydrase II with bound IrCp* complex (cofactor 7) to generate an artificial transfer hydrogenase (ATHase)
分子名称: 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, ...
著者Rebelein, J.G.
登録日2019-01-10
公開日2019-04-17
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Chemical Optimization of Whole-Cell Transfer Hydrogenation Using Carbonic Anhydrase as Host Protein.
Acs Catalysis, 9, 2019
6QFX
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BU of 6qfx by Molmil
Human carbonic anhydrase II with bound IrCp* complex (cofactor 10) to generate an artificial transfer hydrogenase (ATHase)
分子名称: 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-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)-~{N}-(4-sulfamoylphenyl)ethanamide, Carbonic anhydrase 2, SULFATE ION, ...
著者Rebelein, J.G.
登録日2019-01-10
公開日2019-04-17
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献Chemical Optimization of Whole-Cell Transfer Hydrogenation Using Carbonic Anhydrase as Host Protein.
Acs Catalysis, 9, 2019
6QL1
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Crystal structure of chimeric carbonic anhydrase VI with 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide
分子名称: 1,2-ETHANEDIOL, 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide, BICINE, ...
著者Smirnov, A, Manakova, E, Grazulis, S.
登録日2019-01-31
公開日2019-09-25
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Engineered Carbonic Anhydrase VI-Mimic Enzyme Switched the Structure and Affinities of Inhibitors.
Sci Rep, 9, 2019
6QEB
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Assessment of a large enzyme-drug complex by proton-detected solid-state NMR without deuteration
分子名称: 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 2, ZINC ION
著者Vasa, S.K.
登録日2019-01-07
公開日2019-02-06
最終更新日2024-06-19
実験手法SOLID-STATE NMR
主引用文献Assessment of a Large Enzyme-Drug Complex by Proton-Detected Solid-State NMR Spectroscopy without Deuteration.
Angew.Chem.Int.Ed.Engl., 58, 2019
6FJI
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BU of 6fji by Molmil
Joint neutron and x-ray crystal structure of human carbonic anhydrase IX mimic (apo).
分子名称: Carbonic anhydrase 2, ZINC ION
著者Fisher, S.Z.
登録日2018-01-22
公開日2019-02-06
最終更新日2024-05-01
実験手法NEUTRON DIFFRACTION (1.6 Å), X-RAY DIFFRACTION
主引用文献Using neutron crystallography to elucidate the basis of selective inhibition of carbonic anhydrase by saccharin and a derivative.
J. Struct. Biol., 205, 2019
6Q3O
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BU of 6q3o by Molmil
PROTEIN-AROMATIC FOLDAMER COMPLEX CRYSTAL STRUCTURE
分子名称: 4-sulfamoylbenzoic acid, Aromatic foldamer, Carbonic anhydrase 2, ...
著者Zeberko, C, Langlois d'Estaintot, B, Fischer, L, Granier, T, Kauffmann, B, Huc, I.
登録日2018-12-04
公開日2019-12-25
最終更新日2024-09-04
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献PROTEIN-AROMATIC FOLDAMER COMPLEX CRYSTAL STRUCTURE
To Be Published

225946

件を2024-10-09に公開中

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