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PDB: 16 件
3LE8
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BU of 3le8 by Molmil
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.70 Angstrom resolution in complex with 2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid
分子名称: 1,2-ETHANEDIOL, 2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid, ETHANOL, ...
著者Silvestre, H.L, Hung, A.W, Sledz, P, Ciulli, A, Blundell, T.L, Abell, C.
登録日2010-01-14
公開日2010-04-14
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Optimization of the interligand overhauser effect for fragment linking: application to inhibitor discovery against Mycobacterium tuberculosis pantothenate synthetase.
J.Am.Chem.Soc., 132, 2010
5BOC
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BU of 5boc by Molmil
Crystal structure of topoisomerase ParE inhibitor
分子名称: 3-methyl-4-({3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}carbamoyl)benzoic acid, DNA topoisomerase 4 subunit B
著者Tan, Y.W, Chen, G.Y, Hung, A.W, Hill, J.
登録日2015-05-27
公開日2015-06-17
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Application of Fragment-based Drug Discovery against DNA GyraseB
To be published
5BOD
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BU of 5bod by Molmil
Crystal structure of Streptococcus pneumonia ParE inhibitor
分子名称: (2R)-N-[3-(3,5-dimethylphenyl)-1H-pyrazol-5-yl]-1,4-dioxane-2-carboxamide, DNA topoisomerase 4 subunit B
著者Tan, Y.W, Chen, G, Hung, A.W, Hill, J.
登録日2015-05-27
公開日2015-06-17
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Application of Fragment-based Drug Discovery against DNA GyraseB
to be published
4J1R
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BU of 4j1r by Molmil
Crystal Structure of GSK3b in complex with inhibitor 15R
分子名称: (2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one, Glycogen synthase kinase-3 beta, PHOSPHATE ION, ...
著者Zhan, C, Wang, Y, Wach, J, Sheehan, P, Zhong, C, Harris, R, Patskovsky, Y, Bishop, J, Haggarty, S, Ramek, A, Berry, K, O'Herin, C, Koehler, A.N, Hung, A.W, Young, D.W, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC)
登録日2013-02-01
公開日2013-03-20
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.702 Å)
主引用文献Fragment-based approach using diversity-oriented synthesis yields a GSK3b inhibitor
To be Published
4J71
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Crystal Structure of GSK3b in complex with inhibitor 1R
分子名称: (2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one, CHLORIDE ION, Glycogen synthase kinase-3 beta, ...
著者Zhan, C, Wang, Y, Wach, J, Sheehan, P, Zhong, C, Harris, R, Patskovsky, Y, Bishop, J, Haggarty, S, Ramek, A, Berry, K, O'Herin, C, Koehler, A.N, Hung, A.W, Young, D.W, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC)
登録日2013-02-12
公開日2013-03-20
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献Fragment-based approach using diversity-oriented synthesis yields a GSK3b inhibitor
To be Published
3ISJ
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Crystal structure of pantothenate synthetase from Mycobacterium tuberculosis in complex with 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide
分子名称: 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide, ETHANOL, GLYCEROL, ...
著者Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C.
登録日2009-08-26
公開日2009-10-27
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase
Angew.Chem.Int.Ed.Engl., 48, 2009
3IMG
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Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.8 Ang resolution in a ternary complex with fragment compounds 5-methoxyindole and 1-benzofuran-2-carboxylic acid
分子名称: 1-benzofuran-2-carboxylic acid, 5-methoxy-1H-indole, ETHANOL, ...
著者Ciulli, A, Hung, A.W, Silvestre, H.L, Wen, S, Blundell, T.L, Abell, C.
登録日2009-08-10
公開日2009-10-13
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
3IUB
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Crystal structure of pantothenate synthetase from Mycobacterium tuberculosis in complex with 5-Methoxy-N-(5-methylpyridin-2-ylsulfonyl)-1H-indole-2-carboxamide
分子名称: 1,2-ETHANEDIOL, 5-methoxy-N-[(5-methylpyridin-2-yl)sulfonyl]-1H-indole-2-carboxamide, ETHANOL, ...
著者Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C.
登録日2009-08-31
公開日2009-10-13
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
3IUE
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Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(5-Methylpyridin-2-ylsulfonylcarbamoyl)-1H-indol-1-yl) acetic acid
分子名称: (5-methoxy-2-{[(5-methylpyridin-2-yl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid, 1,2-ETHANEDIOL, ETHANOL, ...
著者Silvestre, H.L, Wen, S, Hung, A.W, Ciulli, A, Blundell, T.L, Abell, C.
登録日2009-08-31
公開日2009-10-13
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
3IVC
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Crystal structure of pantothenate synthetase in complex with 2-(2-((benzofuran-2-ylmethoxy)carbonyl)-5-methoxy-1H-indol-1-yl)acetic acid
分子名称: ETHANOL, GLYCEROL, Pantothenate synthetase, ...
著者Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C.
登録日2009-08-31
公開日2009-10-13
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.13 Å)
主引用文献Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
3IMC
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Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.6 Ang resolution in complex with fragment compound 5-methoxyindole, sulfate and glycerol
分子名称: 5-methoxy-1H-indole, ETHANOL, GLYCEROL, ...
著者Ciulli, A, Hung, A.W, Silvestre, H.L, Wen, S, Blundell, T.L, Abell, C.
登録日2009-08-10
公開日2009-10-13
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
3IVX
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BU of 3ivx by Molmil
Crystal structure of pantothenate synthetase in complex with 2-(2-(benzofuran-2-ylsulfonylcarbamoyl)-5-methoxy-1H-indol-1-yl)acetic acid
分子名称: 1,2-ETHANEDIOL, ETHANOL, GLYCEROL, ...
著者Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C.
登録日2009-09-02
公開日2009-10-13
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
3IME
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BU of 3ime by Molmil
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 2.40 Ang resolution in complex with fragment compound 1-Benzofuran-2-carboxylic acid
分子名称: 1-benzofuran-2-carboxylic acid, ETHANOL, GLYCEROL, ...
著者Ciulli, A, Hung, A.W, Silvestre, H.L, Wen, S, Blundell, T.L, Abell, C.
登録日2009-08-10
公開日2009-10-13
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.39 Å)
主引用文献Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
3IVG
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BU of 3ivg by Molmil
Crystal structure of pantothenate synthetase in complex with 2-(2-((benzofuran-2-sulfonamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid
分子名称: (2-{[(1-benzofuran-2-ylsulfonyl)amino]methyl}-5-methoxy-1H-indol-1-yl)acetic acid, 1,2-ETHANEDIOL, ETHANOL, ...
著者Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C.
登録日2009-09-01
公開日2009-10-13
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
7Y72
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BU of 7y72 by Molmil
SARS-CoV-2 spike glycoprotein trimer complexed with Fab fragment of anti-RBD antibody E7 (focused refinement on Fab-RBD interface)
分子名称: Fab E7 heavy chain, Fab E7 light chain, Spike glycoprotein
著者Chia, W.N, Tan, C.W, Tan, A.W.K, Young, B, Starr, T.N, Lopez, E, Fibriansah, G, Barr, J, Cheng, S, Yeoh, A.Y.Y, Yap, W.C, Lim, B.L, Ng, T.S, Sia, W.R, Zhu, F, Chen, S, Zhang, J, Greaney, A.J, Chen, M, Au, G.G, Paradkar, P, Peiris, M, Chung, A.W, Bloom, J.D, Lye, D, Lok, S.M, Wang, L.F.
登録日2022-06-21
公開日2023-08-02
最終更新日2023-08-09
実験手法ELECTRON MICROSCOPY (4.03 Å)
主引用文献Potent pan huACE2-dependent sarbecovirus neutralizing monoclonal antibodies isolated from a BNT162b2-vaccinated SARS survivor.
Sci Adv, 9, 2023
7Y71
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SARS-CoV-2 spike glycoprotein trimer complexed with Fab fragment of anti-RBD antibody E7
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Fab E7 heavy chain, ...
著者Chia, W.N, Tan, C.W, Tan, A.W.K, Young, B, Starr, T.N, Lopez, E, Fibriansah, G, Barr, J, Cheng, S, Yeoh, A.Y.Y, Yap, W.C, Lim, B.L, Ng, T.S, Sia, W.R, Zhu, F, Chen, S, Zhang, J, Greaney, A.J, Chen, M, Au, G.G, Paradkar, P, Peiris, M, Chung, A.W, Bloom, J.D, Lye, D, Lok, S.M, Wang, L.F.
登録日2022-06-21
公開日2023-08-02
最終更新日2023-08-09
実験手法ELECTRON MICROSCOPY (3.12 Å)
主引用文献Potent pan huACE2-dependent sarbecovirus neutralizing monoclonal antibodies isolated from a BNT162b2-vaccinated SARS survivor.
Sci Adv, 9, 2023

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