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4BIC
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BU of 4bic by Molmil
Crystal Structures of Ask1-inhibitor Complexes
分子名称: GLYCEROL, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5, N-(2-aminoethyl)-5-{1H-pyrrolo[2,3-b]pyridin-3-yl}thiophene-2-sulfonamide
著者Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J.
登録日2013-04-10
公開日2013-07-03
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.62 Å)
主引用文献Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design.
Protein Sci., 22, 2013
4BF2
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BU of 4bf2 by Molmil
Crystal Structures of Ask1-inhibitor Complexes
分子名称: ACETATE ION, GLYCEROL, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5, ...
著者Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J.
登録日2013-03-13
公開日2013-07-03
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design.
Protein Sci., 22, 2013
4BIE
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BU of 4bie by Molmil
Crystal Structures of Ask1-inhibitor Complexes
分子名称: GLYCEROL, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5, N-(2-aminoethyl)-5-{2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-sulfonamide
著者Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J.
登録日2013-04-10
公開日2013-07-03
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.36 Å)
主引用文献Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design.
Protein Sci., 22, 2013
4BHN
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BU of 4bhn by Molmil
Crystal Structures of Ask1-inhibitor Complexes
分子名称: 4-tert-butyl-N-[6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-2-yl]benzamide, GLYCEROL, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5
著者Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J.
登録日2013-04-04
公開日2013-07-03
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design.
Protein Sci., 22, 2013
4BIB
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BU of 4bib by Molmil
Crystal Structures of Ask1-inhibitor Complexes
分子名称: 3-cyano-4-(piperidin-4-yloxy)-1H-indole-7-carboxamide, ACETATE ION, GLYCEROL, ...
著者Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J.
登録日2013-04-10
公開日2013-07-03
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.43 Å)
主引用文献Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design.
Protein Sci., 22, 2013
4BID
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BU of 4bid by Molmil
Crystal Structures of Ask1-inhibitor Complexes
分子名称: 5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine, ACETATE ION, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5
著者Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J.
登録日2013-04-10
公開日2013-07-03
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design.
Protein Sci., 22, 2013
4UYD
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BU of 4uyd by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-dimethyl-2-oxo-2,3- dihydro-1H-1,3-benzodiazole-5-carboxamide
分子名称: 1,2-ETHANEDIOL, 1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide, BROMODOMAIN-CONTAINING PROTEIN 4, ...
著者Chung, C, Bamborough, P, Demont, E.
登録日2014-08-30
公開日2014-09-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.37 Å)
主引用文献1,3-Dimethyl Benzimidazolones are Potent, Selective Inhibitors of the Brpf1 Bromodomain.
Acs Med.Chem.Lett., 5, 2014
5NAB
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BU of 5nab by Molmil
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5-chloro-6-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
分子名称: 3-(5-chloranyl-6-methyl-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Rowland, P.
登録日2017-02-27
公開日2017-06-21
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Structural and mechanistic basis of differentiated inhibitors of the acute pancreatitis target kynurenine-3-monooxygenase.
Nat Commun, 8, 2017
5NAH
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BU of 5nah by Molmil
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-{5-chloro-6-[(1R)-1-(6-methylpyridazin-3-yl)ethoxy]-1,2-benzoxazol-3-yl}propanoic acid
分子名称: 3-[5-chloranyl-6-[(1~{R})-1-(6-methylpyridazin-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid, FLAVIN-ADENINE DINUCLEOTIDE, Kynurenine 3-monooxygenase
著者Rowland, P.
登録日2017-02-27
公開日2017-06-21
最終更新日2017-07-19
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Structural and mechanistic basis of differentiated inhibitors of the acute pancreatitis target kynurenine-3-monooxygenase.
Nat Commun, 8, 2017
5NAE
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BU of 5nae by Molmil
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-{5-chloro-2-oxo-6-[(1R)-1-(pyridin-2-yl)ethoxy]-2,3-dihydro-1,3-benzoxazol-3-yl}propanoic acid
分子名称: 3-[5-chloranyl-2-oxidanylidene-6-[(1~{R})-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid, FLAVIN-ADENINE DINUCLEOTIDE, Kynurenine 3-monooxygenase
著者Rowland, P.
登録日2017-02-27
公開日2017-06-21
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Structural and mechanistic basis of differentiated inhibitors of the acute pancreatitis target kynurenine-3-monooxygenase.
Nat Commun, 8, 2017
5NAK
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BU of 5nak by Molmil
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with the enzyme substrate L-kynurenine
分子名称: (2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Taylor, M, Mowat, C.G, Rowland, P.
登録日2017-02-28
公開日2017-06-21
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structural and mechanistic basis of differentiated inhibitors of the acute pancreatitis target kynurenine-3-monooxygenase.
Nat Commun, 8, 2017
5NAG
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BU of 5nag by Molmil
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-{5-chloro-6-[(1R)-1-(pyridin-2-yl)ethoxy]-1,2-benzoxazol-3-yl}propanoic acid
分子名称: 3-[5-chloranyl-6-[(1~{R})-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid, FLAVIN-ADENINE DINUCLEOTIDE, Kynurenine 3-monooxygenase
著者Rowland, P.
登録日2017-02-27
公開日2017-06-21
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Structural and mechanistic basis of differentiated inhibitors of the acute pancreatitis target kynurenine-3-monooxygenase.
Nat Commun, 8, 2017
5NA5
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BU of 5na5 by Molmil
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) apo structure
分子名称: CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ...
著者Rowland, P.
登録日2017-02-27
公開日2017-06-21
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Structural and mechanistic basis of differentiated inhibitors of the acute pancreatitis target kynurenine-3-monooxygenase.
Nat Commun, 8, 2017
5BWU
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BU of 5bwu by Molmil
X-RAY CRYSTAL STRUCTURE AT 2.17A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A TRIAZOLOPYRIMIDINONE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR.
分子名称: 1,2-ETHANEDIOL, 2-[(4-bromobenzyl)amino]-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, Branched-chain-amino-acid aminotransferase, ...
著者Somers, D.O.
登録日2015-06-08
公開日2015-07-01
最終更新日2019-06-12
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献The Discovery of in Vivo Active Mitochondrial Branched-Chain Aminotransferase (BCATm) Inhibitors by Hybridizing Fragment and HTS Hits.
J.Med.Chem., 58, 2015
5BWW
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BU of 5bww by Molmil
X-RAY CRYSTAL STRUCTURE AT 1.82A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A PYRROLIDINE AMIDE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR.
分子名称: 1,2-ETHANEDIOL, 7-oxo-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile, Branched-chain-amino-acid aminotransferase, ...
著者Somers, D.O.
登録日2015-06-08
公開日2015-07-01
最終更新日2019-06-12
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献The Discovery of in Vivo Active Mitochondrial Branched-Chain Aminotransferase (BCATm) Inhibitors by Hybridizing Fragment and HTS Hits.
J.Med.Chem., 58, 2015
5BWV
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BU of 5bwv by Molmil
X-RAY CRYSTAL STRUCTURE AT 1.86A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A PYRAZOLOPYRIMIDINONE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR.
分子名称: 1,2-ETHANEDIOL, 2-[(4-chlorobenzyl)amino]-7-oxo-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile, Branched-chain-amino-acid aminotransferase, ...
著者Somers, D.O.
登録日2015-06-08
公開日2015-07-01
最終更新日2019-06-12
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献The Discovery of in Vivo Active Mitochondrial Branched-Chain Aminotransferase (BCATm) Inhibitors by Hybridizing Fragment and HTS Hits.
J.Med.Chem., 58, 2015
5BWT
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BU of 5bwt by Molmil
X-RAY CRYSTAL STRUCTURE AT 2.20A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A PYRAZOLOPYRIMIDINONE FRAGMENT AND AN INTERNAL ALDIMINE LINKED PLP.
分子名称: 1,2-ETHANEDIOL, 5-ethyl-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile, Branched-chain-amino-acid aminotransferase, ...
著者Somers, D.O.
登録日2015-06-08
公開日2015-07-01
最終更新日2019-06-12
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献The Discovery of in Vivo Active Mitochondrial Branched-Chain Aminotransferase (BCATm) Inhibitors by Hybridizing Fragment and HTS Hits.
J.Med.Chem., 58, 2015
5BWX
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BU of 5bwx by Molmil
X-RAY CRYSTAL STRUCTURE AT 1.70A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A 4-CHLORO-2-FLUORO SUBSTITUTED PYRAZOLOPYRIMIDINONE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR.
分子名称: 1,2-ETHANEDIOL, 5-butyl-2-[(4-chloro-2-fluorobenzyl)amino]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile, Branched-chain-amino-acid aminotransferase, ...
著者Somers, D.O.
登録日2015-06-08
公開日2015-07-01
最終更新日2019-06-12
実験手法X-RAY DIFFRACTION (1.703 Å)
主引用文献The Discovery of in Vivo Active Mitochondrial Branched-Chain Aminotransferase (BCATm) Inhibitors by Hybridizing Fragment and HTS Hits.
J.Med.Chem., 58, 2015
5BWR
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BU of 5bwr by Molmil
X-RAY CRYSTAL STRUCTURE AT 2.20A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A PYRAZOLOPYRIMIDINONE FRAGMENT AND AN INTERNAL ALDIMINE LINKED PLP.
分子名称: 1,2-ETHANEDIOL, 5-benzyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile, Branched-chain-amino-acid aminotransferase, ...
著者Somers, D.
登録日2015-06-08
公開日2015-07-01
最終更新日2019-06-12
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献The Discovery of in Vivo Active Mitochondrial Branched-Chain Aminotransferase (BCATm) Inhibitors by Hybridizing Fragment and HTS Hits.
J.Med.Chem., 58, 2015
4UYE
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BU of 4uye by Molmil
BROMODOMAIN OF HUMAN BRPF1 WITH N-1,3-dimethyl-2-oxo-6-(piperidin-1- yl)-2,3-dihydro-1H-1,3-benzodiazol-5-yl-2-methoxybenzamide
分子名称: 1,2-ETHANEDIOL, N-[1,3-dimethyl-2-oxo-6-(piperidin-1-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methoxybenzamide, PEREGRIN
著者Chung, C, Bamborough, P, Demont, E.
登録日2014-08-30
公開日2014-09-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献1,3-Dimethyl Benzimidazolones are Potent, Selective Inhibitors of the Brpf1 Bromodomain.
Acs Med.Chem.Lett., 5, 2014
4YJP
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BU of 4yjp by Molmil
THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000223
分子名称: 2-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]ethanol, DIMETHYL SULFOXIDE, Tyrosine-protein kinase SYK
著者Somers, D.O, Neu, M.
登録日2015-03-03
公開日2015-09-30
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
4YJU
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BU of 4yju by Molmil
THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000249
分子名称: N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-N~4~-(1H-indazol-4-yl)-N~4~-methylpyrimidine-2,4-diamine, Tyrosine-protein kinase SYK
著者Somers, D.O, Neu, M, Stuckey, J.
登録日2015-03-03
公開日2015-09-30
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
4YJT
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THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000233
分子名称: GLYCEROL, N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-5-fluoro-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine, Tyrosine-protein kinase SYK
著者Somers, D.O, Neu, M, Stuckey, J.
登録日2015-03-03
公開日2015-09-30
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
4YJQ
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BU of 4yjq by Molmil
SYK kinase domain in complex with inhibitor GTC000224
分子名称: 3-[1H-indazol-4-yl(2-{[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino}pyrimidin-4-yl)amino]propan-1-ol, Tyrosine-protein kinase SYK
著者Somers, D.O, Neu, M, Stuckey, J.
登録日2015-03-03
公開日2015-09-30
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
4YJR
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SYK kinase domain in complex with inhibitor GTC000225
分子名称: 3-(1H-indazol-4-yl{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)propan-1-ol, Tyrosine-protein kinase SYK
著者Somers, D.O, Neu, M, Stuckey, J.
登録日2015-03-03
公開日2015-09-30
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011

 

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