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5C3H
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Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 1
分子名称: 4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION
著者Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A.
登録日2015-06-17
公開日2015-08-12
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C7A
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Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 7
分子名称: (2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION
著者Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A.
登録日2015-06-24
公開日2015-08-12
最終更新日2015-09-09
実験手法X-RAY DIFFRACTION (2.36 Å)
主引用文献Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C83
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Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 21
分子名称: (2R,5R)-4-[2-(6-benzyl-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION
著者Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A.
登録日2015-06-25
公開日2015-08-12
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.33 Å)
主引用文献Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C84
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Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 20
分子名称: (2R,5R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION
著者Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A.
登録日2015-06-25
公開日2015-08-12
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.36 Å)
主引用文献Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C7C
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Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18
分子名称: (2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION
著者Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A.
登録日2015-06-24
公開日2015-08-12
最終更新日2015-09-09
実験手法X-RAY DIFFRACTION (2.32 Å)
主引用文献Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C0L
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Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 2
分子名称: 4-(4-bromo-1H-pyrazol-1-yl)piperidinium, E3 ubiquitin-protein ligase XIAP, ZINC ION
著者Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A.
登録日2015-06-12
公開日2015-08-12
最終更新日2015-09-09
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C3K
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Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 4
分子名称: (2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium, E3 ubiquitin-protein ligase XIAP, ZINC ION
著者Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A.
登録日2015-06-17
公開日2015-08-12
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C7B
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Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 5
分子名称: (2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION
著者Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A.
登録日2015-06-24
公開日2015-08-12
最終更新日2015-09-09
実験手法X-RAY DIFFRACTION (2.68 Å)
主引用文献Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C0K
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Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 3
分子名称: (2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium, 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase XIAP, ...
著者Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A.
登録日2015-06-12
公開日2015-08-12
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C7D
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BU of 5c7d by Molmil
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 17
分子名称: (2R)-4-[2-(6-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION
著者Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A.
登録日2015-06-24
公開日2015-08-12
最終更新日2015-09-09
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
2JJC
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Hsp90 alpha ATPase domain with bound small molecule fragment
分子名称: DIMETHYL SULFOXIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA, PYRIMIDIN-2-AMINE
著者Congreve, M, Chessari, G, Tisi, D, Woodhead, A.J.
登録日2008-03-31
公開日2008-07-15
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Recent Developments in Fragment-Based Drug Discovery.
J.Med.Chem., 51, 2008
2XDL
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BU of 2xdl by Molmil
Structure of HSP90 with small molecule inhibitor bound
分子名称: 2-METHYL-4-DIETHYLAMIDE-PHENOL, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A.
登録日2010-05-04
公開日2010-09-01
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
2XDX
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Structure of HSP90 with small molecule inhibitor bound
分子名称: 4-CHLORO-6-(2-METHOXYPHENYL)PYRIMIDIN-2-AMINE, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, O'Brien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A.
登録日2010-05-10
公開日2010-09-01
最終更新日2016-12-14
実験手法X-RAY DIFFRACTION (2.42 Å)
主引用文献Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
2XDS
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Structure of HSP90 with small molecule inhibitor bound
分子名称: 1-CHLORO-4-METHYLPHTHALAZINE, DIMETHYL SULFOXIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A.
登録日2010-05-07
公開日2010-09-01
最終更新日2013-04-24
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
2XDU
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Structure of HSP90 with small molecule inhibitor bound
分子名称: 1-CHLORO-4-METHYLPHTHALAZINE, DIMETHYL SULFOXIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA, ...
著者Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A.
登録日2010-05-07
公開日2010-09-01
最終更新日2013-04-24
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
2XJG
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Structure of HSP90 with small molecule inhibitor bound
分子名称: 1,3-DIHYDROISOINDOL-2-YL-(2-HYDROXY-4-METHOXY-5-PROPAN-2-YL-PHENYL)METHANONE, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, B, Woodhead, A.J, Woolford, A.J.A.
登録日2010-07-06
公開日2010-08-11
最終更新日2015-04-01
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
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
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
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
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
2C8X
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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
2C8Y
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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
4B71
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Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function
分子名称: (1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3
著者Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H.
登録日2012-08-16
公開日2012-10-03
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function.
Nat.Chem.Biol., 8, 2012
4B6E
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Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function
分子名称: 1H-indazol-7-amine, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3, ...
著者Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H.
登録日2012-08-09
公開日2012-10-03
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.46 Å)
主引用文献Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function.
Nat.Chem.Biol., 8, 2012
4B76
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Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function
分子名称: NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3, [2,4-bis(fluoranyl)-3-phenoxy-phenyl]methylazanium
著者Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H.
登録日2012-08-16
公開日2012-10-03
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function.
Nat.Chem.Biol., 8, 2012

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