8D6E
 
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with RP-6306 | | 分子名称: | (1P)-2-amino-1-(3-hydroxy-2,6-dimethylphenyl)-5,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ... | | 著者 | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | | 登録日 | 2022-06-06 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306.
J.Med.Chem., 65, 2022
|
|
8D6D
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 39 | | 分子名称: | (1P)-2-amino-5-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, 1,2-ETHANEDIOL, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, ... | | 著者 | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | | 登録日 | 2022-06-06 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306.
J.Med.Chem., 65, 2022
|
|
8D6F
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with Eph receptor inhibitor / compound 41 | | 分子名称: | (1M)-2-amino-1-(5-hydroxy-2-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, SULFATE ION | | 著者 | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | | 登録日 | 2022-06-06 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.49 Å) | | 主引用文献 | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306.
J.Med.Chem., 65, 2022
|
|
8D6C
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 28 | | 分子名称: | (1P)-2-amino-6-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ... | | 著者 | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | | 登録日 | 2022-06-06 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306.
J.Med.Chem., 65, 2022
|
|
6ELP
 | |
6EL5
 | | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | | 分子名称: | 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE, Heat shock protein HSP 90-alpha | | 著者 | Musil, D, Lehmann, M, Eggenweiler, H.-M. | | 登録日 | 2017-09-27 | | 公開日 | 2018-05-30 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
|
|
6EI5
 | |
6ELN
 | | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | | 分子名称: | 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol, Heat shock protein HSP 90-alpha, SULFATE ION | | 著者 | Musil, D, Lehmann, M, Eggenweiler, H.-M. | | 登録日 | 2017-09-29 | | 公開日 | 2018-05-30 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
|
|
6ELO
 | |
6EY9
 | |
6EY8
 | | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | | 分子名称: | DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha, SULFATE ION, ... | | 著者 | Musil, D, Lehmann, M, Buchstaller, H.-P. | | 登録日 | 2017-11-11 | | 公開日 | 2018-05-30 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | | 主引用文献 | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
|
|
6EYA
 | |
6EYB
 | |
6F1N
 | | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | | 分子名称: | 4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid, Heat shock protein HSP 90-alpha, SULFATE ION | | 著者 | Musil, D, Lehmann, M, Eggenweiler, H.-M. | | 登録日 | 2017-11-22 | | 公開日 | 2018-05-30 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | | 主引用文献 | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
|
|
6FCJ
 | |
4KXX
 | | Human transketolase in covalent complex with donor ketose D-sedoheptulose-7-phosphate | | 分子名称: | (2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptyl dihydrogen phosphate, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | 著者 | Neumann, P, Luedtke, S, Ficner, R, Tittmann, K. | | 登録日 | 2013-05-28 | | 公開日 | 2013-08-21 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.03 Å) | | 主引用文献 | Sub-angstrom-resolution crystallography reveals physical distortions that enhance reactivity of a covalent enzymatic intermediate.
Nat Chem, 5, 2013
|
|
4KXU
 | | Human transketolase in covalent complex with donor ketose D-fructose-6-phosphate | | 分子名称: | 1,2-ETHANEDIOL, D-SORBITOL-6-PHOSPHATE, MAGNESIUM ION, ... | | 著者 | Neumann, P, Luedtke, S, Ficner, R, Tittmann, K. | | 登録日 | 2013-05-28 | | 公開日 | 2013-08-21 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (0.98 Å) | | 主引用文献 | Sub-angstrom-resolution crystallography reveals physical distortions that enhance reactivity of a covalent enzymatic intermediate.
Nat Chem, 5, 2013
|
|
4KXW
 | | Human transketolase in covalent complex with donor ketose D-xylulose-5-phosphate, crystal 2 | | 分子名称: | 1,2-ETHANEDIOL, D-XYLITOL-5-PHOSPHATE, MAGNESIUM ION, ... | | 著者 | Neumann, P, Luedtke, S, Ficner, R, Tittmann, K. | | 登録日 | 2013-05-28 | | 公開日 | 2013-08-21 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (0.97 Å) | | 主引用文献 | Sub-angstrom-resolution crystallography reveals physical distortions that enhance reactivity of a covalent enzymatic intermediate.
Nat Chem, 5, 2013
|
|
4KXV
 | | Human transketolase in covalent complex with donor ketose D-xylulose-5-phosphate, crystal 1 | | 分子名称: | 1,2-ETHANEDIOL, CALCIUM ION, D-XYLITOL-5-PHOSPHATE, ... | | 著者 | Neumann, P, Luedtke, S, Ficner, R, Tittmann, K. | | 登録日 | 2013-05-28 | | 公開日 | 2013-08-21 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (0.97 Å) | | 主引用文献 | Sub-angstrom-resolution crystallography reveals physical distortions that enhance reactivity of a covalent enzymatic intermediate.
Nat Chem, 5, 2013
|
|
5LO6
 | | HSP90 WITH indazole derivative | | 分子名称: | 3-(3,3-dimethylbutyl)-~{N}-methyl-~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-6-oxidanyl-2~{H}-indazole-5-carboxamide, Heat shock protein HSP 90-alpha | | 著者 | Graedler, U, Amaral, M. | | 登録日 | 2016-08-08 | | 公開日 | 2017-11-29 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
|
|
5LO5
 | | HSP90 WITH indole derivative | | 分子名称: | 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-6-oxidanyl-1~{H}-indole-5-carbonitrile, Heat shock protein HSP 90-alpha | | 著者 | Graedler, U, Amaral, M. | | 登録日 | 2016-08-08 | | 公開日 | 2017-11-29 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | | 主引用文献 | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
|
|
4D1Z
 | | CDK2 in complex with a Luciferin derivate | | 分子名称: | (4S)-2-(8-hydroxyquinolin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid, CYCLIN-DEPENDENT KINASE 2 | | 著者 | Rothweiler, U, Engh, R.A. | | 登録日 | 2014-05-05 | | 公開日 | 2015-03-18 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.851 Å) | | 主引用文献 | Luciferin and Derivatives as a Dyrk Selective Scaffold for the Design of Protein Kinase Inhibitors.
Eur.J.Med.Chem., 94, 2015
|
|
1AMY
 | |
4D1X
 | | CDK2 in complex with Luciferin | | 分子名称: | (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid, CYCLIN-DEPENDENT KINASE 2 | | 著者 | Rothweiler, U, Engh, R.A. | | 登録日 | 2014-05-05 | | 公開日 | 2015-03-18 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Luciferin and Derivatives as a Dyrk Selective Scaffold for the Design of Protein Kinase Inhibitors.
Eur.J.Med.Chem., 94, 2015
|
|
