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PDB: 421 件
6BBS
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BU of 6bbs by Molmil
Joint X-ray/neutron structure of human carbonic anhydrase II in complex with brinzolamide
分子名称: (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, Carbonic anhydrase 2, ZINC ION
著者Kovalevsky, A, Aggarwal, M, McKenna, R.
登録日2017-10-19
公開日2018-02-28
最終更新日2024-03-13
実験手法NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION
主引用文献"To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
2R5P
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BU of 2r5p by Molmil
Crystal Structure Analysis of HIV-1 Subtype C Protease Complexed with Indinavir
分子名称: CHLORIDE ION, N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE, Protease, ...
著者Coman, R.M, Robbins, A.H, McKenna, R, Dunn, B.M.
登録日2007-09-04
公開日2007-11-20
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献The Contribution of Naturally Occurring Polymorphisms in Altering the Biochemical and Structural Characteristics of HIV-1 Subtype C Protease
Biochemistry, 47, 2008
3MWO
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BU of 3mwo by Molmil
Human carbonic anhydrase II in a doubled monoclinic cell: a re-determination
分子名称: Carbonic anhydrase 2, ZINC ION
著者Robbins, A.H, McKenna, R.
登録日2010-05-06
公開日2010-06-09
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Emerging from pseudo-symmetry: the redetermination of human carbonic anhydrase II in monoclinic P2(1) with a doubled a axis.
Acta Crystallogr.,Sect.D, 66, 2010
1YO2
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BU of 1yo2 by Molmil
Proton Transfer from His200 in Human Carbonic Anhydrase II
分子名称: Carbonic anhydrase II, ZINC ION
著者Bhatt, D, Tu, C, Fisher, S.Z, Hernandez Prada, J.A, McKenna, R, Silverman, D.N.
登録日2005-01-26
公開日2005-09-20
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Proton transfer in a Thr200His mutant of human carbonic anhydrase II
Proteins, 61, 2005
1YO0
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BU of 1yo0 by Molmil
Proton Transfer from His200 in Human Carbonic Anhydrase II
分子名称: CHLORIDE ION, Carbonic anhydrase II, ZINC ION
著者Bhatt, D, Tu, C, Fisher, S.Z, Hernandez Prada, J.A, McKenna, R, Silverman, D.N.
登録日2005-01-26
公開日2005-09-20
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Proton transfer in a Thr200His mutant of human carbonic anhydrase II
Proteins, 61, 2005
5SZ0
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BU of 5sz0 by Molmil
Carbonic anhydrase II in complex with 4-(phenyl)-benzenesulfonamide
分子名称: 4-(phenyl)-benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Bhatt, A, Mahon, B.P, Cornelio, B, McKenna, R.
登録日2016-08-12
公開日2016-12-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity.
Chembiochem, 18, 2017
5SZ5
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BU of 5sz5 by Molmil
Carbonic anhydrase IX-mimic in complex with 4-(2-methylphenyl)-benzenesulfonamide
分子名称: 4-(2-methylphenyl)-benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Bhatt, A, Mahon, B.P, Cornelio, B, McKenna, R.
登録日2016-08-12
公開日2016-12-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.274 Å)
主引用文献Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity.
Chembiochem, 18, 2017
1YO1
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BU of 1yo1 by Molmil
Proton Transfer from His200 in Human Carbonic Anhydrase II
分子名称: Carbonic anhydrase II, SULFATE ION, ZINC ION
著者Bhatt, D, Tu, C, Fisher, S.Z, Hernandez Prada, J.A, McKenna, R, Silverman, D.N.
登録日2005-01-26
公開日2005-09-20
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Proton transfer in a Thr200His mutant of human carbonic anhydrase II
Proteins, 61, 2005
5T84
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BU of 5t84 by Molmil
HIV-1 protease, unbound subtype B L63P construct
分子名称: Protease
著者Liu, Z, Norell, J, Mahon, B, Poole, K, McKenna, R, Fanucci, G.
登録日2016-09-06
公開日2017-09-20
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Single mutation, L63P, capable of shutting down the flaps of HIV-1 protease
To Be Published
5SZ1
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BU of 5sz1 by Molmil
Carbonic anhydrase II in complex with 4-(2-methylphenyl)-benzenesulfonamide
分子名称: 4-(2-methylphenyl)-benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Bhatt, A, Mahon, B.P, Cornelio, B, McKenna, R.
登録日2016-08-12
公開日2016-12-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity.
Chembiochem, 18, 2017
5SZ3
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BU of 5sz3 by Molmil
Carbonic anhydrase II in complex with 4-(3-quinolinyl)-benzenesulfonamide
分子名称: 4-(3-quinolinyl)-benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Bhatt, A, Mahon, B.P, Cornelio, B, McKenna, R.
登録日2016-08-12
公開日2016-12-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.689 Å)
主引用文献Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity.
Chembiochem, 18, 2017
5SZ6
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BU of 5sz6 by Molmil
Carbonic anhydrase IX-mimic in complex with 4-(3-formylphenyl)-benzenesulfonamide
分子名称: 4-(3-formylphenyl)-benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Bhatt, A, Mahon, B.P, Cornelio, B, McKenna, R.
登録日2016-08-12
公開日2016-12-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity.
Chembiochem, 18, 2017
5SZ2
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BU of 5sz2 by Molmil
Carbonic anhydrase II in complex with 4-(3-formylphenyl)-benzenesulfonamide
分子名称: 4-(3-formylphenyl)-benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Bhatt, A, Mahon, B.P, Cornelio, B, McKenna, R.
登録日2016-08-12
公開日2016-12-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity.
Chembiochem, 18, 2017
5SZ7
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BU of 5sz7 by Molmil
Carbonic anhydrase IX-mimic in complex with 4-(3-quinolinyl)-benzenesulfonamide
分子名称: 4-(3-quinolinyl)-benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Bhatt, A, Mahon, B.P, Cornelio, B, McKenna, R.
登録日2016-08-12
公開日2016-12-21
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.776 Å)
主引用文献Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity.
Chembiochem, 18, 2017
5SZ4
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BU of 5sz4 by Molmil
Carbonic anhydrase IX-mimic in complex with 4-(phenyl)-benzenesulfonamide
分子名称: 4-(phenyl)-benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Bhatt, A, Mahon, B.P, Cornelio, B, McKenna, R.
登録日2016-08-12
公開日2016-12-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity.
Chembiochem, 18, 2017
2R5Q
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BU of 2r5q by Molmil
Crystal Structure Analysis of HIV-1 Subtype C Protease Complexed with Nelfinavir
分子名称: 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE, Protease
著者Coman, R.M, Robbins, A.H, McKenna, R, Dunn, B.M.
登録日2007-09-04
公開日2007-11-20
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献The Contribution of Naturally Occurring Polymorphisms in Altering the Biochemical and Structural Characteristics of HIV-1 Subtype C Protease
Biochemistry, 47, 2008
2R8N
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BU of 2r8n by Molmil
Structural Analysis of the Unbound Form of HIV-1 Subtype C Protease
分子名称: GLYCEROL, Pol protein
著者Coman, R.M, Robbins, A.H, McKenna, R, Dunn, B.M.
登録日2007-09-11
公開日2008-07-29
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献High-resolution structure of unbound human immunodeficiency virus 1 subtype C protease: implications of flap dynamics and drug resistance.
Acta Crystallogr.,Sect.D, 64, 2008
2R9B
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BU of 2r9b by Molmil
Structural Analysis of Plasmepsin 2 from Plasmodium falciparum complexed with a peptide-based inhibitor
分子名称: Plasmepsin-2, peptide-based inhibitor
著者Liu, P, Marzahn, M.R, Robbins, A.H, McKenna, R, Dunn, B.M.
登録日2007-09-12
公開日2007-11-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Recombinant plasmepsin 1 from the human malaria parasite plasmodium falciparum: enzymatic characterization, active site inhibitor design, and structural analysis.
Biochemistry, 48, 2009
4G0C
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BU of 4g0c by Molmil
Neutron structure of acetazolamide-bound human carbonic anhydrase II reveal molecular details of drug binding.
分子名称: 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 2, ZINC ION
著者Fisher, S.Z, McKenna, R, Aggarwal, M.
登録日2012-07-09
公開日2012-09-19
最終更新日2023-09-13
実験手法NEUTRON DIFFRACTION (2 Å)
主引用文献Neutron diffraction of acetazolamide-bound human carbonic anhydrase II reveals atomic details of drug binding.
J.Am.Chem.Soc., 134, 2012
4ITP
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BU of 4itp by Molmil
Structure of human carbonic anhydrase II bound to a benzene sulfonamide
分子名称: 2-phenyl-N-(4-sulfamoylbenzyl)acetamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Biswas, S, McKenna, R.
登録日2013-01-18
公開日2014-01-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.697 Å)
主引用文献Structural study of the location of the phenyl tail of benzene sulfonamides and the effect on human carbonic anhydrase inhibition.
Bioorg.Med.Chem., 21, 2013
4ITO
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BU of 4ito by Molmil
Human CA II inhibition by novel sulfonamide
分子名称: 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Aggarwal, M, McKenna, R.
登録日2013-01-18
公開日2014-03-26
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.162 Å)
主引用文献Human CA II inhibition by novel sulfonamide
To be Published
4HEW
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BU of 4hew by Molmil
Activity Enhancers of H64A Variant of Human Carbonic Anhydrase II Possess Multiple Binding Sites within and around the Enzyme Structure
分子名称: 2-METHYLIMIDAZOLE, Carbonic anhydrase 2, ZINC ION
著者Aggarwal, M, McKenna, R.
登録日2012-10-04
公開日2013-10-23
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.6984 Å)
主引用文献Structural insight into activity enhancement and inhibition of H64A carbonic anhydrase II by imidazoles.
IUCrJ, 1, 2014
4IWZ
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BU of 4iwz by Molmil
structure of hCAII in complex with an acetazolamide derivative
分子名称: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Biswas, S, McKenna, R.
登録日2013-01-24
公開日2013-12-11
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.598 Å)
主引用文献Effect of incorporating a thiophene tail in the scaffold of acetazolamide on the inhibition of human carbonic anhydrase isoforms I, II, IX and XII.
Bioorg.Med.Chem.Lett., 23, 2013
4HEY
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BU of 4hey by Molmil
Activity Enhancers of H64A Variant of Human Carbonic Anhydrase II Possess Multiple Binding Sites within and around the Enzyme Structure
分子名称: 4-METHYLIMIDAZOLE, Carbonic anhydrase 2, ZINC ION
著者Aggarwal, M, McKenna, R.
登録日2012-10-04
公開日2013-10-23
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Structural insight into activity enhancement and inhibition of H64A carbonic anhydrase II by imidazoles.
IUCrJ, 1, 2014
4HF3
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BU of 4hf3 by Molmil
Activity Enhancers of H64A Variant of Human Carbonic Anhydrase II Possess Multiple Binding Sites within and around the Enzyme Structure
分子名称: Carbonic anhydrase 2, IMIDAZOLE, ZINC ION
著者Aggarwal, M, McKenna, R.
登録日2012-10-04
公開日2013-10-23
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.1476 Å)
主引用文献Structural insight into activity enhancement and inhibition of H64A carbonic anhydrase II by imidazoles.
IUCrJ, 1, 2014

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