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PDB: 32 件
7SV8
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Carbonic Anhydrase IX-mimic Complexed with 3-((2-((Furan-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N-(2-{[(naphthalen-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine, ...
著者Combs, J.E, McKenna, R.
登録日2021-11-18
公開日2022-04-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.388 Å)
主引用文献The three-tails approach as a new strategy to improve selectivity of action of sulphonamide inhibitors against tumour-associated carbonic anhydrase IX and XII.
J Enzyme Inhib Med Chem, 37, 2022
7SV1
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BU of 7sv1 by Molmil
Carbonic Anhydrase IX-mimic Complexed with 3-((2-((Naphthalen-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide, ...
著者Combs, J.E, McKenna, R.
登録日2021-11-18
公開日2022-04-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.559 Å)
主引用文献The three-tails approach as a new strategy to improve selectivity of action of sulphonamide inhibitors against tumour-associated carbonic anhydrase IX and XII.
J Enzyme Inhib Med Chem, 37, 2022
7SUY
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BU of 7suy by Molmil
Carbonic Anhydrase IX-mimic Complexed with 2-((3-Aminopropyl)(phenethyl)amino)-N-(4-fluorobenzyl)-N-(4-sulfamoylphenethyl)acetamide
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N-[(furan-2-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide, ...
著者Combs, J.E, McKenna, R.
登録日2021-11-18
公開日2022-04-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.405 Å)
主引用文献The three-tails approach as a new strategy to improve selectivity of action of sulphonamide inhibitors against tumour-associated carbonic anhydrase IX and XII.
J Enzyme Inhib Med Chem, 37, 2022
8SD1
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BU of 8sd1 by Molmil
Carbonic anhydrase II radiation damage RT 1-30
分子名称: Carbonic anhydrase 2, ZINC ION
著者Combs, J.C, Mckenna, R.
登録日2023-04-06
公開日2024-03-13
実験手法X-RAY DIFFRACTION (1.298 Å)
主引用文献XFEL structure of carbonic anhydrase II: a comparative study of XFEL, NMR, X-ray and neutron structures.
Acta Crystallogr D Struct Biol, 80, 2024
8SD7
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BU of 8sd7 by Molmil
Carbonic anhydrase II radiation damage RT 61-90
分子名称: Carbonic anhydrase 2, ZINC ION
著者Combs, J.E, Mckenna, R.
登録日2023-04-06
公開日2024-03-13
実験手法X-RAY DIFFRACTION (1.704 Å)
主引用文献XFEL structure of carbonic anhydrase II: a comparative study of XFEL, NMR, X-ray and neutron structures.
Acta Crystallogr D Struct Biol, 80, 2024
8SD6
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Carbonic anhydrase II radiation damage RT 31-60
分子名称: Carbonic anhydrase 2, ZINC ION
著者Combs, J.E, Mckenna, R.
登録日2023-04-06
公開日2024-03-13
実験手法X-RAY DIFFRACTION (1.397 Å)
主引用文献XFEL structure of carbonic anhydrase II: a comparative study of XFEL, NMR, X-ray and neutron structures.
Acta Crystallogr D Struct Biol, 80, 2024
8SD9
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Carbonic anhydrase II radiation damage RT 121-150
分子名称: Carbonic anhydrase 2, ZINC ION
著者Combs, J.E, Mckenna, R.
登録日2023-04-06
公開日2024-03-13
実験手法X-RAY DIFFRACTION (1.904 Å)
主引用文献XFEL structure of carbonic anhydrase II: a comparative study of XFEL, NMR, X-ray and neutron structures.
Acta Crystallogr D Struct Biol, 80, 2024
8SF1
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Carbonic anhydrase II XFEL radiation damage RT
分子名称: Carbonic anhydrase 2, ZINC ION
著者Combs, J.E, Mckenna, R.
登録日2023-04-10
公開日2024-03-13
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献XFEL structure of carbonic anhydrase II: a comparative study of XFEL, NMR, X-ray and neutron structures.
Acta Crystallogr D Struct Biol, 80, 2024
8SD8
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Carbonic anhydrase II radiation damage RT 91-120
分子名称: Carbonic anhydrase 2, ZINC ION
著者Combs, J.E, Mckenna, R.
登録日2023-04-06
公開日2024-03-13
実験手法X-RAY DIFFRACTION (1.789 Å)
主引用文献XFEL structure of carbonic anhydrase II: a comparative study of XFEL, NMR, X-ray and neutron structures.
Acta Crystallogr D Struct Biol, 80, 2024
8DJ9
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BU of 8dj9 by Molmil
Carbonic Anhydrase II in complex with Ibuprofen
分子名称: (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, ...
著者Combs, J.C, McKenna, R, Andring, J.T.
登録日2022-06-30
公開日2022-11-09
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Ibuprofen: a weak inhibitor of carbonic anhydrase II.
Acta Crystallogr.,Sect.F, 78, 2022
7RNY
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Carbonic Anhydrase II in complex with 3-ureido benzenesulfonamide derivative
分子名称: 3-{[benzyl(methyl)carbamoyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Combs, J, McKenna, R.
登録日2021-07-30
公開日2022-06-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.29 Å)
主引用文献One-Pot Procedure for the Synthesis of Asymmetric Substituted Ureido Benzene Sulfonamides as Effective Inhibitors of Carbonic Anhydrase Enzymes.
J.Med.Chem., 65, 2022
7RNZ
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Carbonic Anhydrase II in complex with 4-ureido benzenesulfonamide derivative
分子名称: 4-[(methylcarbamoyl)amino]benzene-1-sulfonamide, AZIDE ION, Carbonic anhydrase 2, ...
著者Combs, J, McKenna, R.
登録日2021-07-30
公開日2022-06-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献One-Pot Procedure for the Synthesis of Asymmetric Substituted Ureido Benzene Sulfonamides as Effective Inhibitors of Carbonic Anhydrase Enzymes.
J.Med.Chem., 65, 2022
8EM3
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BU of 8em3 by Molmil
Carbonic Anhydrase II in complex with the diaryl urea molecule J2
分子名称: 4-[(3-methoxyphenyl)carbamamido]benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION
著者Combs, J, McKenna, R.
登録日2022-09-26
公開日2023-09-27
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Prospective Diaryl urea: Prevent growth of breast cancer cells by inhibition and down-regulation of Carbonic Anhydrase IX.
To Be Published
8FQX
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BU of 8fqx by Molmil
Carbonic Anhydrase II in complex with the alkyl ureas 3g
分子名称: 4-hydroxy-3-({[(pyridin-4-yl)methyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Combs, J.E, McKenna, R.
登録日2023-01-06
公開日2023-02-01
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.496 Å)
主引用文献New Insights into Conformationally Restricted Carbonic Anhydrase Inhibitors.
Molecules, 28, 2023
8FQZ
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Carbonic Anhydrase II in complex with the alkyl urea 3j
分子名称: 4-hydroxy-3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Combs, J.C, McKenna, R.
登録日2023-01-06
公開日2023-02-01
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.467 Å)
主引用文献New Insights into Conformationally Restricted Carbonic Anhydrase Inhibitors.
Molecules, 28, 2023
8FR1
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BU of 8fr1 by Molmil
Carbonic Anhydrase IX in complex with the alkyl urea compound 3g
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-hydroxy-3-({[(pyridin-4-yl)methyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ...
著者Combs, J.C, McKenna, R.
登録日2023-01-06
公開日2023-02-01
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献New Insights into Conformationally Restricted Carbonic Anhydrase Inhibitors.
Molecules, 28, 2023
8FQY
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Carbonic Anhydrase II in complex with the alkyl urea 3h
分子名称: 4-hydroxy-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION
著者Combs, J.C, McKenna, R.
登録日2023-01-06
公開日2023-02-01
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.466 Å)
主引用文献New Insights into Conformationally Restricted Carbonic Anhydrase Inhibitors.
Molecules, 28, 2023
8FR4
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BU of 8fr4 by Molmil
Carbonic Anhydrase IX-mimic in complex with the alkyl urea compound 3j
分子名称: 4-hydroxy-3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Combs, J.E, McKenna, R.
登録日2023-01-06
公開日2023-02-01
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.123 Å)
主引用文献New Insights into Conformationally Restricted Carbonic Anhydrase Inhibitors.
Molecules, 28, 2023
8FR2
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Carbonic Anhydrase IX-mimic in complex with the alkyl urea compound 3h
分子名称: 4-hydroxy-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Combs, J.C, McKenna, R.
登録日2023-01-06
公開日2023-02-01
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.307 Å)
主引用文献New Insights into Conformationally Restricted Carbonic Anhydrase Inhibitors.
Molecules, 28, 2023
7RRF
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BU of 7rrf by Molmil
Carbonic Anhydrase IX-mimic in complex with Beta-Galactose_2C
分子名称: 2-[1-(1,1,3-trioxo-2,3-dihydro-1H-1lambda~6~,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]ethyl beta-L-gulopyranoside, Carbonic anhydrase 2, ZINC ION
著者Combs, J.E, McKenna, R.
登録日2021-08-09
公開日2022-08-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Inhibition of Carbonic Anhydrase IX and Monocarboxylate Transporters 1 and 4 in breast cancer via novel inhibition with Beta-Galactose 2C
To Be Published
8SAG
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BU of 8sag by Molmil
Carbonic anhydrase II in complex with the coumarin benzene sulfonamide SG1-57
分子名称: 2-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-N-[(4-sulfamoylphenyl)methyl]acetamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Combs, J.E, Mckenna, R.
登録日2023-03-31
公開日2024-04-03
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Carbonic anhydrase II in complex with novel coumarin benzene sulfonamides
To Be Published
8SAF
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CA II in complex with the coumarin benzene sulfonamide SG1-51
分子名称: 2-[(2-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(4-sulfamoylphenyl)acetamide, Carbonic anhydrase 2, ZINC ION
著者Combs, J.E, Mckenna, R.
登録日2023-03-31
公開日2024-04-03
実験手法X-RAY DIFFRACTION (1.23 Å)
主引用文献CA in complex with novel coumarin benzene sulfonamides
To Be Published
7SUW
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Carbonic Anhydrase IX-mimic with 2-((3-Aminopropyl)(phenethyl)amino)-N-(furan-2-ylmethyl)-N-(4-sulfamoylphenethyl)acetamide
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N-(2-{[(furan-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine, ...
著者McKenna, R, Combs, J.E.
登録日2021-11-18
公開日2022-04-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.456 Å)
主引用文献The three-tails approach as a new strategy to improve selectivity of action of sulphonamide inhibitors against tumour-associated carbonic anhydrase IX and XII.
J Enzyme Inhib Med Chem, 37, 2022
6UX1
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BU of 6ux1 by Molmil
Carbonic Anhydrase II Complexed with Salicylic Acid
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-HYDROXYBENZOIC ACID, Carbonic anhydrase 2, ...
著者Andring, J.T, Combs, J.E, McKenna, R.
登録日2019-11-06
公開日2020-04-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献Aspirin: A Suicide Inhibitor of Carbonic Anhydrase II.
Biomolecules, 10, 2020
6WQ4
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Carbonic Anhydrase II Complexed with 2-((2-Cyanoethyl)(phenethyl)amino)-N-phenethyl-N-(4-sulfamoylphenethyl)acetamide
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, GLYCEROL, ...
著者Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R.
登録日2020-04-28
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献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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件を2024-07-24に公開中

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