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PDB: 17 件
2C8W
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thrombin inhibitors
分子名称: (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA N-2-AMINIUM, HIRUDIN VARIANT-2, SODIUM ION, ...
著者Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M.
登録日2005-12-08
公開日2006-07-04
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
2C8Z
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thrombin inhibitors
分子名称: 1-(3-CHLOROPHENYL)METHANAMINE, DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, ...
著者Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M.
登録日2005-12-08
公開日2006-07-04
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
2C93
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thrombin inhibitors
分子名称: DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE, ...
著者Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M.
登録日2005-12-09
公開日2006-07-04
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
2C8X
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BU of 2c8x by Molmil
thrombin inhibitors
分子名称: DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYLBUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE, ...
著者Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M.
登録日2005-12-08
公開日2006-07-04
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
2C90
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thrombin inhibitors
分子名称: 1-(4-CHLOROPHENYL)-1H-TETRAZOLE, DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, ...
著者Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M.
登録日2005-12-08
公開日2006-07-04
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
2C8Y
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BU of 2c8y by Molmil
thrombin inhibitors
分子名称: DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE, ...
著者Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M.
登録日2005-12-08
公開日2006-07-04
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
4KIJ
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Design and structural analysis of aromatic inhibitors of type II dehydroquinase dehydratase from Mycobacterium tuberculosis - compound 35c [3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid]
分子名称: 3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid, 3-dehydroquinate dehydratase, CHLORIDE ION
著者Dias, M.V.B, Howard, N.G, Blundell, T.L, Abell, C.
登録日2013-05-02
公開日2014-05-14
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Design and Structural Analysis of Aromatic Inhibitors of Type II Dehydroquinase from Mycobacterium tuberculosis.
Chemmedchem, 10, 2015
4KI7
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Design and structural analysis of aromatic inhibitors of type II dehydroquinase from Mycobacterium tuberculosis - compound 41c [3-hydroxy-5-(3-nitrophenoxy)benzoic acid]
分子名称: 3-dehydroquinate dehydratase, 3-hydroxy-5-(3-nitrophenoxy)benzoic acid
著者Dias, M.V.B, Howard, N.G, Blundell, T.L, Abell, C.
登録日2013-05-01
公開日2014-05-14
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Design and Structural Analysis of Aromatic Inhibitors of Type II Dehydroquinase from Mycobacterium tuberculosis.
Chemmedchem, 10, 2015
4KIW
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Design and structural analysis of aromatic inhibitors of type II dehydroquinate dehydratase from Mycobacterium tuberculosis - compound 49e [5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid]
分子名称: 3-dehydroquinate dehydratase, 5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid
著者Dias, M.V.B, Howard, N.G, Blundell, T.L, Abell, C.
登録日2013-05-02
公開日2014-05-14
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.57 Å)
主引用文献Design and Structural Analysis of Aromatic Inhibitors of Type II Dehydroquinase from Mycobacterium tuberculosis.
Chemmedchem, 10, 2015
4KIU
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Design and structural analysis of aromatic inhibitors of type II dehydroquinate dehydratase from Mycobacterium tuberculosis - compound 49d [5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid]
分子名称: 3-dehydroquinate dehydratase, 5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid
著者Dias, M.V.B, Howard, N.G, Blundell, T.L, Abell, C.
登録日2013-05-02
公開日2014-05-14
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Design and Structural Analysis of Aromatic Inhibitors of Type II Dehydroquinase from Mycobacterium tuberculosis.
Chemmedchem, 10, 2015
3N86
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BU of 3n86 by Molmil
Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 4
分子名称: (1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid, 3-dehydroquinate dehydratase
著者Dias, M.V.B, Snee, W.C, Bromfield, K.M, Payne, R, Palaninathan, S.K, Ciulli, A, Howard, N.I, Abell, C, Sacchettini, J.C, Blundell, T.L.
登録日2010-05-27
公開日2011-05-11
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
Biochem.J., 436, 2011
3N8K
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Type II dehydroquinase from Mycobacterium tuberculosis complexed with citrazinic acid
分子名称: 2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid, 3-dehydroquinate dehydratase, CHLORIDE ION
著者Snee, W.C, Palaninathan, S.K, Sacchettini, J.C, Dias, M.V.B, Bromfield, K.M, Payne, R, Ciulli, A, Howard, N.I, Abell, C, Blundell, T.L, TB Structural Genomics Consortium (TBSGC)
登録日2010-05-28
公開日2010-07-21
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
Biochem.J., 436, 2011
3N59
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Type II dehydroquinase from Mycobacterium Tuberculosis complexed with 3-dehydroshikimate
分子名称: (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid, 3-dehydroquinate dehydratase, CHLORIDE ION
著者Snee, W.C, Palaninathan, S.K, Sacchettini, J.C, Dias, M.V.B, Bromfield, K.M, Payne, R, Ciulli, A, Howard, N.I, Abell, C, Blundell, T.L, TB Structural Genomics Consortium (TBSGC)
登録日2010-05-24
公開日2010-07-21
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.52 Å)
主引用文献Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
Biochem.J., 436, 2011
3N76
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Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with compound 5
分子名称: (1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)CYCLOHEXANECARBOXYLIC ACID, 3-dehydroquinate dehydratase
著者Dias, M.V.B, Snee, W.C, Bromfield, K.M, Payne, R, Palaninathan, S.K, Ciulli, A, Howard, N.I, Abell, C, Sacchettini, J.C, Blundell, T.L.
登録日2010-05-26
公開日2011-05-11
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
Biochem.J., 436, 2011
3N87
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Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 3
分子名称: (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid, 3-dehydroquinate dehydratase
著者Dias, M.V.B, Snee, W.C, Bromfield, K.M, Payne, R, Palaninathan, S.K, Ciulli, A, Howard, N.I, Abell, C, Sacchettini, J.C, Blundell, T.L.
登録日2010-05-27
公開日2011-05-11
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
Biochem.J., 436, 2011
3N7A
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BU of 3n7a by Molmil
Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 2
分子名称: 2,3 -ANHYDRO-QUINIC ACID, 3-dehydroquinate dehydratase, GLYCEROL
著者Dias, M.V.B, Snee, W.C, Bromfield, K.M, Payne, R, Palaninathan, S.K, Ciulli, A, Howard, N.I, Abell, C, Sacchettini, J.C, Blundell, T.L.
登録日2010-05-26
公開日2011-05-11
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
Biochem.J., 436, 2011
3N8N
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Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 6
分子名称: (1R,4R,5R)-3-(tert-butylcarbamoyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid, 3-dehydroquinate dehydratase
著者Dias, M.V.B, Snee, W.C, Bromfield, K.M, Payne, R, Palaninathan, S.K, Ciulli, A, Howard, N.I, Abell, C, Sacchettini, J.C, Blundell, T.L.
登録日2010-05-28
公開日2011-05-11
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
Biochem.J., 436, 2011

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