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2XKE
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BU of 2xke by Molmil
Structure of Nek2 bound to Aminipyrazine Compound 5
分子名称: 1-[3-amino-6-(3-methoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2
著者Mas-Droux, C, Bayliss, R.
登録日2010-07-07
公開日2010-11-03
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.203 Å)
主引用文献Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization.
J.Med.Chem., 53, 2010
2XNO
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Structure of Nek2 bound to CCT243779
分子名称: 1,2-ETHANEDIOL, 5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-benzimidazol-1-yl}-3-{[2-(trifluoromethyl)benzyl]oxy}thiophene-2-carboxamide, CHLORIDE ION, ...
著者Mas-Droux, C, Bayliss, R.
登録日2010-08-05
公開日2011-03-30
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Benzimidazole Inhibitors Induce a Dfg-Out Conformation of Never in Mitosis Gene A-Related Kinase 2 (Nek2) without Binding to the Back Pocket and Reveal a Nonlinear Structure-Activity Relationship.
J.Med.Chem., 54, 2011
2XNM
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BU of 2xnm by Molmil
Structure of NEK2 bound to CCT
分子名称: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-{6-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL}-3-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}THIOPHENE-2-CARBOXAMIDE, ...
著者Mas-Droux, C, Bayliss, R.
登録日2010-08-05
公開日2011-03-30
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Benzimidazole Inhibitors Induce a Dfg-Out Conformation of Never in Mitosis Gene A-Related Kinase 2 (Nek2) without Binding to the Back Pocket and Reveal a Nonlinear Structure-Activity Relationship.
J.Med.Chem., 54, 2011
2XKC
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BU of 2xkc by Molmil
Structure of Nek2 bound to aminopyrazine compound 14
分子名称: 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2
著者Mas-Droux, C, Bayliss, R.
登録日2010-07-07
公開日2010-10-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization.
J.Med.Chem., 53, 2010
2XNN
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BU of 2xnn by Molmil
Structure of Nek2 bound to CCT242430
分子名称: 1,2-ETHANEDIOL, 5-(1H-benzimidazol-1-yl)-3-{(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy}thiophene-2-carboxamide, CHLORIDE ION, ...
著者Mas-Droux, C, Bayliss, R.
登録日2010-08-05
公開日2011-03-30
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Benzimidazole Inhibitors Induce a Dfg-Out Conformation of Never in Mitosis Gene A-Related Kinase 2 (Nek2) without Binding to the Back Pocket and Reveal a Nonlinear Structure-Activity Relationship.
J.Med.Chem., 54, 2011
2XK8
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BU of 2xk8 by Molmil
Structure of Nek2 bound to aminopyrazine compound 15
分子名称: 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxybenzoic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2
著者Mas-Droux, C, Bayliss, R.
登録日2010-07-07
公開日2010-10-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.001 Å)
主引用文献Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization.
J.Med.Chem., 53, 2010
2XK6
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BU of 2xk6 by Molmil
Structure of Nek2 bound to aminopyrazine compound 36
分子名称: CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2, cis-4-[3-amino-6-(3-cyclopropylthiophen-2-yl)pyrazin-2-yl]cyclohexanecarboxylic acid
著者Mas-Droux, C, Bayliss, R.
登録日2010-07-07
公開日2010-10-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization.
J.Med.Chem., 53, 2010
2XKF
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Structure of Nek2 bound to aminopyrazine compound 2
分子名称: 1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2
著者Mas-Droux, C, Bayliss, R.
登録日2010-07-07
公開日2010-10-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization.
J.Med.Chem., 53, 2010
2WWV
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BU of 2wwv by Molmil
NMR structure of the IIAchitobiose-IIBchitobiose complex of the N,N'- diacetylchitoboise brance of the E. coli phosphotransferase system.
分子名称: N,N'-DIACETYLCHITOBIOSE-SPECIFIC PHOSPHOTRANSFERASE ENZYME IIA COMPONENT, N,N'-DIACETYLCHITOBIOSE-SPECIFIC PHOSPHOTRANSFERASE ENZYME IIB COMPONENT
著者Sang, Y.S, Cai, M, Clore, G.M.
登録日2009-10-29
公開日2009-12-08
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Solution Structure of the Iiachitobose-Iibchitobiose Complex of the N,N'-Diacetylchitobiose Branch of the Escherichia Coli Phosphotransfer System
J.Biol.Chem., 285, 2010
7Q4R
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BU of 7q4r by Molmil
Crystal structure of human HSP72-NBD in complex with fragment 1
分子名称: 4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carboxamide, Heat shock 70 kDa protein 1A, MAGNESIUM ION, ...
著者Le Bihan, Y.V, Westwood, I.M, van Montfort, R.L.M.
登録日2021-11-02
公開日2022-02-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Discovery and Characterization of a Cryptic Secondary Binding Site in the Molecular Chaperone HSP70.
Molecules, 27, 2022
2WY2
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BU of 2wy2 by Molmil
NMR structure of the IIAchitobiose-IIBchitobiose phosphoryl transition state complex of the N,N'-diacetylchitoboise brance of the E. coli phosphotransferase system.
分子名称: N,N'-DIACETYLCHITOBIOSE-SPECIFIC PHOSPHOTRANSFERASE ENZYME IIA COMPONENT, N,N'-DIACETYLCHITOBIOSE-SPECIFIC PHOSPHOTRANSFERASE ENZYME IIB COMPONENT, PHOSPHITE ION
著者Sang, Y.S, Cai, M, Clore, G.M.
登録日2009-11-11
公開日2009-12-08
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Solution Structure of the Iiachitobose-Iibchitobiose Complex of the N,N'-Diacetylchitobiose Branch of the Escherichia Coli Phosphotransfer System
J.Biol.Chem., 285, 2010
2W5B
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BU of 2w5b by Molmil
Human Nek2 kinase ATPgammaS-bound
分子名称: CHLORIDE ION, MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, ...
著者Bayliss, R.
登録日2008-12-08
公開日2008-12-23
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Insights Into the Conformational Variability and Regulation of Human Nek2 Kinase.
J.Mol.Biol., 386, 2009
2W5H
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BU of 2w5h by Molmil
Human Nek2 kinase Apo
分子名称: SERINE/THREONINE-PROTEIN KINASE NEK2
著者Bayliss, R.
登録日2008-12-10
公開日2008-12-23
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.33 Å)
主引用文献Insights Into the Conformational Variability and Regulation of Human Nek2 Kinase.
J.Mol.Biol., 386, 2009
2W5A
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BU of 2w5a by Molmil
Human Nek2 kinase ADP-bound
分子名称: 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Westwood, I, Bayliss, R.
登録日2008-12-08
公開日2008-12-23
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Insights Into the Conformational Variability and Regulation of Human Nek2 Kinase.
J.Mol.Biol., 386, 2009
5FPL
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BU of 5fpl by Molmil
Crystal structure of human JARID1B in complex with CCT363901
分子名称: 1,2-ETHANEDIOL, 8-[4-(2-azanylethyl)pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ...
著者Srikannathasan, V, Yann-Vai, L.B, Nowak, R, Johansson, C, Gileadi, C, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Brennan, P, Huber, K, Oppermann, U.
登録日2015-12-02
公開日2016-01-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献8-Substituted Pyrido[3,4-D]Pyrimidin-4(3H)-One Derivatives as Potent, Cell Permeable, Kdm4 (Jmjd2) and Kdm5 (Jarid1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5AP6
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Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
分子名称: 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, DUAL SPECIFICITY PROTEIN KINASE TTK, ...
著者Gurden, M.D, Westwood, I.M, Faisal, A, Naud, S, Cheung, K.M, McAndrew, C, Wood, A, Schmitt, J, Boxall, K, Mak, G, Workman, P, Burke, R, Hoelder, S, Blagg, J, van Montfort, R, Linardopoulos, S.
登録日2015-09-14
公開日2015-09-23
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Naturally Occurring Mutations in the Mps1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Cancer Res., 75, 2015
5AP7
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BU of 5ap7 by Molmil
Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
分子名称: 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, MONOPOLAR SPINDLE KINASE 1, ...
著者Gurden, M.D, Westwood, I.M, Faisal, A, Naud, S, Cheung, K.M, McAndrew, C, Wood, A, Schmitt, J, Boxall, K, Mak, G, Workman, P, Burke, R, Hoelder, S, Blagg, J, van Montfort, R, Linardopoulos, S.
登録日2015-09-14
公開日2015-09-23
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Naturally Occurring Mutations in the Mps1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Cancer Res., 75, 2015
4CV9
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BU of 4cv9 by Molmil
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
4CVA
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BU of 4cva by Molmil
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
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
6H3K
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Introduction of a methyl group curbs metabolism of pyrido[3,4-d]pyrimidine MPS1 inhibitors and enables the discovery of the Phase 1 clinical candidate BOS172722.
分子名称: 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, Dual specificity protein kinase TTK, ~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-pyrido[3,4-d]pyrimidine-2,8-diamine
著者Woodward, H.L, Hoelder, S.
登録日2018-07-19
公開日2018-09-19
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Introduction of a Methyl Group Curbs Metabolism of Pyrido[3,4- d]pyrimidine Monopolar Spindle 1 (MPS1) Inhibitors and Enables the Discovery of the Phase 1 Clinical Candidate N2-(2-Ethoxy-4-(4-methyl-4 H-1,2,4-triazol-3-yl)phenyl)-6-methyl- N8-neopentylpyrido[3,4- d]pyrimidine-2,8-diamine (BOS172722).
J. Med. Chem., 61, 2018
4C4J
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BU of 4c4j by Molmil
Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1
分子名称: DUAL SPECIFICITY PROTEIN KINASE TTK, tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)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 (2.5 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
4C4E
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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, N-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine, ...
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 (2.6 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
4C4F
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Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1
分子名称: 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, ...
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 (2.36 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
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

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