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3ZO1
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The Synthesis and Evaluation of Diazaspirocyclic Protein Kinase Inhibitors
分子名称: 6-(1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, ...
著者Allen, C.E, Chow, C.L, Caldwell, J.J, Westwood, I.M, van Montfort, R.L, Collins, I.
登録日2013-02-20
公開日2013-03-06
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Synthesis and evaluation of heteroaryl substituted diazaspirocycles as scaffolds to probe the ATP-binding site of protein kinases.
Bioorg. Med. Chem., 21, 2013
4A9U
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CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR
分子名称: 1,2-ETHANEDIOL, 2-{4-[(1-BENZYLPIPERIDIN-4-YL)METHOXY]PHENYL}-1H-BENZIMIDAZOLE-6-CARBOXAMIDE, CHLORIDE ION, ...
著者Matijssen, C, Silva-Santisteban, M.C, Westwood, I.M, Siddique, S, Choi, V, Sheldrake, P, van Montfort, R.L.M, Blagg, J.
登録日2011-11-28
公開日2012-10-10
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Benzimidazole Inhibitors of the Protein Kinase Chk2: Clarification of the Binding Mode by Flexible Side Chain Docking and Protein-Ligand Crystallography
Bioorg.Med.Chem., 20, 2012
4A9T
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CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR
分子名称: 1,2-ETHANEDIOL, 2-(4-{[1-(4-CHLOROBENZYL)PIPERIDIN-4-YL]METHOXY}PHENYL)-1H-BENZIMIDAZOLE-5-CARBOXAMIDE, NITRATE ION, ...
著者Matijssen, C, Silva-Santisteban, M.C, Westwood, I.M, Siddique, S, Choi, V, Sheldrake, P, van Montfort, R.L.M, Blagg, J.
登録日2011-11-28
公開日2012-10-10
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Benzimidazole Inhibitors of the Protein Kinase Chk2: Clarification of the Binding Mode by Flexible Side Chain Docking and Protein-Ligand Crystallography.
Bioorg.Med.Chem., 20, 2012
2VFC
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The structure of Mycobacterium marinum arylamine N-acetyltransferase in complex with CoA
分子名称: ARYLAMINE N-ACETYLTRANSFERASE, COENZYME A
著者Fullam, E, Westwood, I.M, Anderton, M.C, Lowe, E.D, Sim, E, Noble, M.E.M.
登録日2007-11-02
公開日2007-12-18
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Divergence of Cofactor Recognition Across Evolution: Coenzyme a Binding in a Prokaryotic Arylamine N-Acetyltransferase.
J.Mol.Biol., 375, 2008
2WMR
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Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors
分子名称: 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1
著者Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I.
登録日2009-07-03
公開日2009-07-28
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.43 Å)
主引用文献Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
2VFB
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The structure of Mycobacterium marinum arylamine N-acetyltransferase
分子名称: ARYLAMINE N-ACETYLTRANSFERASE
著者Fullam, E, Westwood, I.M, Anderton, M.C, Lowe, E.D, Sim, E, Noble, M.E.M.
登録日2007-11-02
公開日2007-12-18
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Divergence of Cofactor Recognition Across Evolution: Coenzyme a Binding in a Prokaryotic Arylamine N-Acetyltransferase.
J.Mol.Biol., 375, 2008
2WMX
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Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors
分子名称: 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine, SERINE/THREONINE-PROTEIN KINASE CHK1
著者Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I.
登録日2009-07-03
公開日2009-07-28
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
2WMS
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Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors
分子名称: SERINE/THREONINE-PROTEIN KINASE CHK1, [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone
著者Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I.
登録日2009-07-03
公開日2009-07-28
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
2WMT
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Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors
分子名称: 2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol, SERINE/THREONINE-PROTEIN KINASE CHK1
著者Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I.
登録日2009-07-03
公開日2009-07-28
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
2WMQ
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Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors
分子名称: N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE, SERINE/THREONINE-PROTEIN KINASE CHK1
著者Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I.
登録日2009-07-03
公開日2009-07-28
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
2WMU
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Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors
分子名称: 6-MORPHOLIN-4-YL-9H-PURINE, SERINE/THREONINE-PROTEIN KINASE CHK1
著者Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I.
登録日2009-07-03
公開日2009-07-28
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
2WMV
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Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors
分子名称: 1-[(2S)-4-(7H-PURIN-6-YL)MORPHOLIN-2-YL]METHANAMINE, SERINE/THREONINE-PROTEIN KINASE CHK1
著者Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I.
登録日2009-07-03
公開日2009-07-28
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.009 Å)
主引用文献Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
2WMW
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Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors
分子名称: 1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE, SERINE/THREONINE-PROTEIN KINASE CHK1
著者Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I.
登録日2009-07-03
公開日2009-07-28
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.43 Å)
主引用文献Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
2V9C
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X-ray Crystallographic Structure of a Pseudomonas aeruginosa Azoreductase in Complex with Methyl Red.
分子名称: 2-(4-DIMETHYLAMINOPHENYL)DIAZENYLBENZOIC ACID, FLAVIN MONONUCLEOTIDE, FMN-DEPENDENT NADH-AZOREDUCTASE 1, ...
著者Wang, C.-J, Hagemeier, C, Rahman, N, Lowe, E.D, Noble, M.E.M, Coughtrie, M, Sim, E, Westwood, I.M.
登録日2007-08-23
公開日2007-11-13
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献Molecular Cloning, Characterisation and Ligand- Bound Structure of an Azoreductase from Pseudomonas Aeruginosa
J.Mol.Biol., 373, 2007
2VF2
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X-ray crystal structure of HsaD from Mycobacterium tuberculosis
分子名称: 2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOATE HYDROLASE BPHD, GLYCEROL, SULFATE ION
著者Lack, N, Lowe, E.D, Liu, J, Eltis, L.D, Noble, M.E.M, Sim, E, Westwood, I.M.
登録日2007-10-29
公開日2007-11-06
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Structure of Hsad, a Steroid-Degrading Hydrolase, from Mycobacterium Tuberculosis.
Acta Crystallogr.,Sect.F, 64, 2008
4C4H
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Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1
分子名称: 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, tert-butyl 6-((2-chloro-4-(dimethylcarbamoyl)phenyl)amino)-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
著者Naud, S, Westwood, I.M, Faisal, A, Sheldrake, P, Bavetsias, V, Atrash, B, Liu, M, Hayes, A, Schmitt, J, Wood, A, Choi, V, Boxall, K, Mak, G, Gurden, M, Valenti, M, de Haven Brandon, A, Henley, A, Baker, R, McAndrew, C, Matijssen, B, Burke, R, Eccles, S.A, Raynaud, F.I, Linardopoulos, S, van Montfort, R, Blagg, J.
登録日2013-09-05
公開日2013-12-04
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
J.Med.Chem., 56, 2013
4C34
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PKA-S6K1 Chimera with Staurosporine bound
分子名称: CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, GLYCEROL, ...
著者Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M.
登録日2013-08-21
公開日2013-10-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
4C4I
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Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1
分子名称: 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]amino}-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
著者Naud, S, Westwood, I.M, Faisal, A, Sheldrake, P, Bavetsias, V, Atrash, B, Liu, M, Hayes, A, Schmitt, J, Wood, A, Choi, V, Boxall, K, Mak, G, Gurden, M, Valenti, M, de Haven Brandon, A, Henley, A, Baker, R, McAndrew, C, Matijssen, B, Burke, R, Eccles, S.A, Raynaud, F.I, Linardopoulos, S, van Montfort, R, Blagg, J.
登録日2013-09-05
公開日2013-12-04
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
J.Med.Chem., 56, 2013
4CV8
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MPS1 kinase with 3-aminopyridin-2-one inhibitors
分子名称: 1,2-ETHANEDIOL, 3-amino-5-(1-methyl-1H-pyrazol-4-yl)pyridin-2(1H)-one, DUAL SPECIFICITY PROTEIN KINASE TTK
著者Fearon, D, Bavetsias, V, Bayliss, R, Schmitt, J, Westwood, I.M, vanMontfort, R.L.M, Jones, K.
登録日2014-03-24
公開日2015-04-08
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Protein Kinase Selectivity of a 3-Aminopyridin-2- One Based Fragment Library, Identification of 3-Amino-5-(Pyridin-4-Yl)Pyridin-2(1H)-One as a Novel Scaffold for Mps1 Inhibition
To be Published
4CVA
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MPS1 kinase with 3-aminopyridin-2-one inhibitors
分子名称: 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, DUAL SPECIFICITY PROTEIN KINASE TTK, ...
著者Fearon, D, Bavetsias, V, Bayliss, R, Schmitt, J, Westwood, I.M, vanMontfort, R.L.M, Jones, K.
登録日2014-03-24
公開日2015-04-08
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Protein Kinase Selectivity of a 3-Aminopyridin-2- One Based Fragment Library, Identification of 3-Amino-5-(Pyridin-4-Yl)Pyridin-2(1H)-One as a Novel Scaffold for Mps1 Inhibition
To be Published
4CV9
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MPS1 kinase with 3-aminopyridin-2-one inhibitors
分子名称: 1,2-ETHANEDIOL, 4-(4-Methylpiperazin-1-yl)-N-(2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridin-3-yl)benzamide, DIMETHYL SULFOXIDE, ...
著者Fearon, D, Bavetsias, V, Bayliss, R, Schmitt, J, Westwood, I.M, vanMontfort, R.L.M, Jones, K.
登録日2014-03-24
公開日2015-04-08
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Protein Kinase Selectivity of a 3-Aminopyridin-2- One Based Fragment Library, Identification of 3-Amino-5-(Pyridin-4-Yl)Pyridin-2(1H)-One as a Novel Scaffold for Mps1 Inhibition
To be Published
4C38
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PKA-S6K1 Chimera with compound 21e (CCT239066) bound
分子名称: 4-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR PEPTIDE, ...
著者Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M.
登録日2013-08-21
公開日2013-10-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
4C35
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PKA-S6K1 Chimera with compound 1 (NU1085) bound
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ...
著者Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M.
登録日2013-08-21
公開日2013-10-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
4C33
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PKA-S6K1 Chimera Apo
分子名称: CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA
著者Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M.
登録日2013-08-21
公開日2013-10-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
4BDA
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Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
分子名称: 1,2-ETHANEDIOL, 3,4-dihydro[1,2,4]triazolo[1,5-a][3,1]benzimidazol-9-ium, CHLORIDE ION, ...
著者Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M.
登録日2012-10-05
公開日2013-06-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013

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