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PDB: 31 件
3CS9
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Human ABL kinase in complex with nilotinib
分子名称: Nilotinib, Proto-oncogene tyrosine-protein kinase ABL1
著者Cowan-Jacob, S.W, Fendrich, G, Manley, P, Liebetanz, J, Fabbro, D.
登録日2008-04-09
公開日2008-04-22
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献Characterization of AMN107, a selective inhibitor of native and mutant Bcr-Abl
Cancer Cell, 7, 2005
2R6N
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BU of 2r6n by Molmil
Crystal structure of a pyrrolopyrimidine inhibitor in complex with human Cathepsin K
分子名称: 1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine, Cathepsin K
著者Cowan-Jacob, S.W, Ramage, P, Mathis, B, Geisse, S.
登録日2007-09-06
公開日2007-11-06
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Novel scaffold for cathepsin K inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
4C3F
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BU of 4c3f by Molmil
Structure of Lck in complex with a compound discovered by Virtual Fragment Linking
分子名称: N-phenyl-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine, TYROSINE-PROTEIN KINASE LCK
著者Cowan-Jacob, S.W, Rummel, G, Stark, W.
登録日2013-08-23
公開日2013-10-23
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Efficient search of chemical space: navigating from fragments to structurally diverse chemotypes.
J. Med. Chem., 56, 2013
5MO4
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ABL1 kinase (T334I_D382N) in complex with asciminib and nilotinib
分子名称: Nilotinib, Tyrosine-protein kinase ABL1, asciminib
著者Cowan-Jacob, S.W.
登録日2016-12-13
公開日2017-04-05
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献The allosteric inhibitor ABL001 enables dual targeting of BCR-ABL1.
Nature, 543, 2017
5MZ3
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P38 ALPHA MUTANT C162S IN COMPLEX WITH CMPD2 [N-(4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-3-(trifluoromethyl)benzamide]
分子名称: Mitogen-activated protein kinase 14, ~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide
著者Cowan-Jacob, S.W, Scheufler, C.
登録日2017-01-30
公開日2017-11-15
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Imidazo[1,2-a]pyridin-6-yl-benzamide analogs as potent RAF inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5HZN
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Structure of NVP-AEW541 in complex with IGF-1R kinase
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 7-[cis-3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(benzyloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Insulin-like growth factor 1 receptor, ...
著者Cowan-Jacob, S.W.
登録日2016-02-02
公開日2016-04-06
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Identification of a 5-[3-phenyl-(2-cyclic-ether)-methylether]-4-aminopyrrolo[2,3-d]pyrimidine series of IGF-1R inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
1J0X
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BU of 1j0x by Molmil
Crystal structure of the rabbit muscle glyceraldehyde-3-phosphate dehydrogenase (GAPDH)
分子名称: NICOTINAMIDE-ADENINE-DINUCLEOTIDE, glyceraldehyde-3-phosphate dehydrogenase
著者Cowan-Jacob, S.W, Kaufmann, M, Anselmo, A.N, Stark, W, Grutter, M.G.
登録日2002-11-25
公開日2003-12-09
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure of rabbit-muscle glyceraldehyde-3-phosphate dehydrogenase.
Acta Crystallogr.,Sect.D, 59, 2003
3K5V
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BU of 3k5v by Molmil
Structure of Abl kinase in complex with imatinib and GNF-2
分子名称: 3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzamide, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, CHLORIDE ION, ...
著者Cowan-Jacob, S.W, Fendrich, G, Rummel, G, Strauss, A.
登録日2009-10-08
公開日2010-01-19
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Targeting Bcr-Abl by combining allosteric with ATP-binding-site inhibitors.
Nature, 463, 2010
6HD4
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ABL1 IN COMPLEX WITH COMPOUND 7 AND IMATINIB (STI-571)
分子名称: 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, 6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide, CHLORIDE ION, ...
著者Cowan-Jacob, S.W.
登録日2018-08-17
公開日2018-10-24
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Discovery of Asciminib (ABL001), an Allosteric Inhibitor of the Tyrosine Kinase Activity of BCR-ABL1.
J. Med. Chem., 61, 2018
6HD6
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ABL1 IN COMPLEX WITH COMPOUND6 AND IMATINIB (STI-571)
分子名称: 3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, CHLORIDE ION, ...
著者Cowan-Jacob, S.W.
登録日2018-08-17
公開日2018-09-12
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of Asciminib (ABL001), an Allosteric Inhibitor of the Tyrosine Kinase Activity of BCR-ABL1.
J. Med. Chem., 61, 2018
3MSS
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BU of 3mss by Molmil
Abl kinase in complex with imatinib and fragment (FRAG2) in the myristate site
分子名称: 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, O-benzyl-N-methyl-L-tyrosinamide, Tyrosine-protein kinase ABL1
著者Cowan-Jacob, S.W, Rummel, G, Fendrich, G.
登録日2010-04-29
公開日2010-05-26
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Binding or bending: distinction of allosteric Abl kinase agonists from antagonists by an NMR-based conformational assay.
J.Am.Chem.Soc., 132, 2010
3MPM
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BU of 3mpm by Molmil
LCK complexed with a pyrazolopyrimidine
分子名称: 1,2-ETHANEDIOL, 4-{(6R,7R)-7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl}phenol, Tyrosine-protein kinase Lck
著者Cowan-Jacob, S.W, Rummel, G.
登録日2010-04-27
公開日2010-06-02
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献New pyrazolo[1,5a]pyrimidines as orally active inhibitors of Lck.
Bioorg.Med.Chem.Lett., 20, 2010
3MS9
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BU of 3ms9 by Molmil
ABL kinase in complex with imatinib and a fragment (FRAG1) in the myristate pocket
分子名称: 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, CHLORIDE ION, Tyrosine-protein kinase ABL1, ...
著者Cowan-Jacob, S.W, Rummel, G, Fendrich, G.
登録日2010-04-29
公開日2010-05-26
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Binding or bending: distinction of allosteric Abl kinase agonists from antagonists by an NMR-based conformational assay.
J.Am.Chem.Soc., 132, 2010
2HZ0
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Abl kinase domain in complex with NVP-AEG082
分子名称: 2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-PROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE, Proto-oncogene tyrosine-protein kinase ABL1
著者Cowan-Jacob, S.W, Fendrich, G, Liebetanz, J, Fabbro, D, Manley, P.
登録日2006-08-08
公開日2007-01-16
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural biology contributions to the discovery of drugs to treat chronic myelogenous leukaemia.
ACTA CRYSTALLOGR.,SECT.D, 63, 2007
2HZ4
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Abl kinase domain unligated and in complex with tetrahydrostaurosporine
分子名称: 1,2,3,4-TETRAHYDROGEN-STAUROSPORINE, Proto-oncogene tyrosine-protein kinase ABL1
著者Cowan-Jacob, S.W, Fendrich, G, Liebetanz, J, Fabbro, D, Manley, P.
登録日2006-08-08
公開日2007-01-16
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structural biology contributions to the discovery of drugs to treat chronic myelogenous leukaemia.
ACTA CRYSTALLOGR.,SECT.D, 63, 2007
2HYY
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Human Abl kinase domain in complex with imatinib (STI571, Glivec)
分子名称: 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, Proto-oncogene tyrosine-protein kinase ABL1
著者Cowan-Jacob, S.W, Fendrich, G, Liebetanz, J, Fabbro, D, Manley, P.
登録日2006-08-08
公開日2007-01-16
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structural biology contributions to the discovery of drugs to treat chronic myelogenous leukaemia.
ACTA CRYSTALLOGR.,SECT.D, 63, 2007
2HZN
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Abl kinase domain in complex with NVP-AFG210
分子名称: 1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA, Proto-oncogene tyrosine-protein kinase ABL1
著者Cowan-Jacob, S.W, Fendrich, G, Liebetanz, J, Fabbro, D, Manley, P.
登録日2006-08-09
公開日2007-01-16
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structural biology contributions to the discovery of drugs to treat chronic myelogenous leukaemia.
ACTA CRYSTALLOGR.,SECT.D, 63, 2007
2HZI
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Abl kinase domain in complex with PD180970
分子名称: 6-(2,6-DICHLOROPHENYL)-2-[(4-FLUORO-3-METHYLPHENYL)AMINO]-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE, Proto-oncogene tyrosine-protein kinase ABL1
著者Cowan-Jacob, S.W, Fendrich, G, Liebetanz, J, Fabbro, D, Manley, P.
登録日2006-08-09
公開日2007-01-16
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structural biology contributions to the discovery of drugs to treat chronic myelogenous leukaemia.
ACTA CRYSTALLOGR.,SECT.D, 63, 2007
1SON
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BU of 1son by Molmil
ADENYLOSUCCINATE SYNTHETASE IN COMPLEX WITH THE NATURAL FEEDBACK INHIBITOR AMP
分子名称: ADENOSINE MONOPHOSPHATE, ADENYLOSUCCINATE SYNTHETASE, BETA-MERCAPTOETHANOL
著者Cowan-Jacob, S.W.
登録日1996-05-07
公開日1997-09-04
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献The mode of action and the structure of a herbicide in complex with its target: binding of activated hydantocidin to the feedback regulation site of adenylosuccinate synthetase.
Proc.Natl.Acad.Sci.USA, 93, 1996
1U9W
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Crystal Structure of the Cysteine Protease Human Cathepsin K in Complex with the Covalent Inhibitor NVP-ABI491
分子名称: 9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE, Cathepsin K
著者Cowan-Jacob, S.W.
登録日2004-08-11
公開日2005-08-11
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Novel purine nitrile derived inhibitors of the cysteine protease cathepsin K
J.Med.Chem., 47, 2004
1U9V
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Crystal Structure of the Cysteine Protease Human Cathepsin K in Complex with the Covalent Inhibitor NVP-ABE854
分子名称: 6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL]-9H-PURINE-2-CARBONITRILE, Cathepsin K
著者Cowan-Jacob, S.W.
登録日2004-08-11
公開日2005-08-11
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Novel purine nitrile derived inhibitors of the cysteine protease cathepsin K
J.Med.Chem., 47, 2004
1U9X
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Crystal Structure of the Cysteine Protease Human Cathepsin K in Complex with the Covalent Inhibitor NVP-ABJ688
分子名称: 9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE, Cathepsin K
著者Cowan-Jacob, S.W.
登録日2004-08-11
公開日2005-08-11
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Novel purine nitrile derived inhibitors of the cysteine protease cathepsin K
J.Med.Chem., 47, 2004
1SOO
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BU of 1soo by Molmil
ADENYLOSUCCINATE SYNTHETASE INHIBITED BY HYDANTOCIDIN 5'-MONOPHOSPHATE
分子名称: ADENYLOSUCCINATE SYNTHETASE, BETA-MERCAPTOETHANOL, HYDANTOCIDIN-5'-PHOSPHATE, ...
著者Cowan-Jacob, S.W.
登録日1996-05-07
公開日1997-09-04
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献The mode of action and the structure of a herbicide in complex with its target: binding of activated hydantocidin to the feedback regulation site of adenylosuccinate synthetase.
Proc.Natl.Acad.Sci.USA, 93, 1996
1Y57
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Structure of unphosphorylated c-Src in complex with an inhibitor
分子名称: 4-[(4-METHYLPIPERAZIN-1-YL)METHYL]-N-{3-[(4-PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO]PHENYL}BENZAMIDE, Proto-oncogene tyrosine-protein kinase Src, SULFATE ION
著者Cowan-Jacob, S.W, Fendrich, G, Manley, P.W, Jahnke, W, Fabbro, D, Liebetanz, J, Meyer, T.
登録日2004-12-02
公開日2005-06-21
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献The Crystal Structure of a c-Src Complex in an Active Conformation Suggests Possible Steps in c-Src Activation
Structure, 13, 2005
1QF4
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DESIGN, SYNTHESIS, AND X-RAY CRYSTAL STRUCTURE OF AN ENZYME BOUND BISUBSTRATE HYBRID INHIBITOR OF ADENYLOSUCCINATE SYNTHETASE
分子名称: (C8-R)-HYDANTOCIDIN 5'-PHOSPHATE, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Hanessian, S, Lu, P.-P, Sanceau, J.-Y, Chemla, P, Gohda, K, Fonne-Pfister, R, Prade, L, Cowan-Jacob, S.W.
登録日1999-04-06
公開日1999-12-02
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献An enzyme-bound bisubstrate hybrid inhibitor of adenylosuccinate synthetase
Angew.Chem.Int.Ed.Engl., 38, 1999

 

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