4WA9
 
 | |
1QQN
 | | D206S MUTANT OF BOVINE 70 KILODALTON HEAT SHOCK PROTEIN | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, D206S MUTANT OF BOVINE 70 KILODALTON HEAT SHOCK PROTEIN, ... | | Authors: | Johnson, E.R, McKay, D.B. | | Deposit date: | 1999-06-07 | | Release date: | 1999-09-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Mapping the role of active site residues for transducing an ATP-induced conformational change in the bovine 70-kDa heat shock cognate protein.
Biochemistry, 38, 1999
|
|
8FP1
 | | PKCeta kinase domain in complex with compound 2 | | Descriptor: | (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, Protein kinase C eta type | | Authors: | Johnson, E. | | Deposit date: | 2023-01-03 | | Release date: | 2023-04-05 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
|
|
8FP3
 | | PKCeta kinase domain in complex with compound 11 | | Descriptor: | (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Protein kinase C eta type | | Authors: | Johnson, E. | | Deposit date: | 2023-01-03 | | Release date: | 2023-04-05 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
|
|
9PE9
 | | GSK3beta in complex with compound 6 | | Descriptor: | (3R,4R)-4-({(4M)-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-1,3-benzimidazol-6-yl]pyrimidin-2-yl}amino)-1-(methanesulfonyl)piperidin-3-ol, Glycogen synthase kinase-3 beta | | Authors: | Johnson, E, Chen, P. | | Deposit date: | 2025-07-01 | | Release date: | 2025-12-17 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Discovery of Atirmociclib (PF-07220060): A Potent and Selective CDK4 Inhibitor.
J.Med.Chem., 2025
|
|
9PE8
 | |
9PE7
 | | CDK6 to CDK4 active site surrogate in complex with compound 6 | | Descriptor: | (3R,4R)-4-({(4M)-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-1,3-benzimidazol-6-yl]pyrimidin-2-yl}amino)-1-(methanesulfonyl)piperidin-3-ol, Cyclin-dependent kinase 6 | | Authors: | Johnson, E, Chen, P. | | Deposit date: | 2025-07-01 | | Release date: | 2025-12-17 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of Atirmociclib (PF-07220060): A Potent and Selective CDK4 Inhibitor.
J.Med.Chem., 2025
|
|
9D00
 | | HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 53 | | Descriptor: | 4-[(1R)-1-aminopropyl]-6-methoxy-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Johnson, E, McTigue, M, Cronin, C.N. | | Deposit date: | 2024-08-05 | | Release date: | 2024-12-18 | | Last modified: | 2025-01-08 | | Method: | X-RAY DIFFRACTION (1.951 Å) | | Cite: | Discovery of PF-07265028, A Selective Small Molecule Inhibitor of Hematopoietic Progenitor Kinase 1 (HPK1) for the Treatment of Cancer.
J.Med.Chem., 67, 2024
|
|
9CZT
 | | HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 6 | | Descriptor: | 4-(aminomethyl)-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Johnson, E, Mc Tigue, M. | | Deposit date: | 2024-08-05 | | Release date: | 2024-12-18 | | Last modified: | 2025-01-08 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Discovery of PF-07265028, A Selective Small Molecule Inhibitor of Hematopoietic Progenitor Kinase 1 (HPK1) for the Treatment of Cancer.
J.Med.Chem., 67, 2024
|
|
9CZW
 | | HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 13 | | Descriptor: | 6-(dimethylamino)-4-[(methylamino)methyl]-2-[6-(4-propyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Johnson, E, Mc Tigue, M. | | Deposit date: | 2024-08-05 | | Release date: | 2024-12-18 | | Last modified: | 2025-01-08 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Discovery of PF-07265028, A Selective Small Molecule Inhibitor of Hematopoietic Progenitor Kinase 1 (HPK1) for the Treatment of Cancer.
J.Med.Chem., 67, 2024
|
|
9CZX
 | | HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 21 | | Descriptor: | 4-[(1R)-1-aminopropyl]-2-{6-[(4S,5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-yl}-6-[(2R)-2-methylpyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one, CHLORIDE ION, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Johnson, E, Mc Tigue, M. | | Deposit date: | 2024-08-05 | | Release date: | 2024-12-18 | | Last modified: | 2025-01-08 | | Method: | X-RAY DIFFRACTION (1.464 Å) | | Cite: | Discovery of PF-07265028, A Selective Small Molecule Inhibitor of Hematopoietic Progenitor Kinase 1 (HPK1) for the Treatment of Cancer.
J.Med.Chem., 67, 2024
|
|
9CZU
 | | HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 9 | | Descriptor: | 6-methoxy-4-[(methylamino)methyl]-2-(6-{4-[(2S)-4,4,4-trifluorobutan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)-2,3-dihydro-1H-isoindol-1-one, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION | | Authors: | Johnson, E, Mc Tigue, M. | | Deposit date: | 2024-08-05 | | Release date: | 2024-12-18 | | Last modified: | 2025-01-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of PF-07265028, A Selective Small Molecule Inhibitor of Hematopoietic Progenitor Kinase 1 (HPK1) for the Treatment of Cancer.
J.Med.Chem., 67, 2024
|
|
6NFY
 | | Crystal structure of nonphosphorylated, HPK1 kinase domain in complex with sunitinib in the inactive state. | | Descriptor: | Mitogen-activated protein kinase kinase kinase kinase 1, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide | | Authors: | Johnson, E, McTigue, M, Cronin, C.N. | | Deposit date: | 2018-12-21 | | Release date: | 2019-05-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Multiple conformational states of the HPK1 kinase domain in complex with sunitinib reveal the structural changes accompanying HPK1 trans-regulation.
J.Biol.Chem., 294, 2019
|
|
6NG0
 | | Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with sunitinib in the inactive state. | | Descriptor: | Mitogen-activated protein kinase kinase kinase kinase 1, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide | | Authors: | Johnson, E, McTigue, M, Cronin, C.N. | | Deposit date: | 2018-12-21 | | Release date: | 2019-05-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Multiple conformational states of the HPK1 kinase domain in complex with sunitinib reveal the structural changes accompanying HPK1 trans-regulation.
J.Biol.Chem., 294, 2019
|
|
6NFZ
 | | Crystal structure of diphosphorylated HPK1 kinase domain in complex with sunitinib in the active state. | | Descriptor: | Mitogen-activated protein kinase kinase kinase kinase 1, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide | | Authors: | Johnson, E, McTigue, M, Cronin, C.N. | | Deposit date: | 2018-12-21 | | Release date: | 2019-05-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.966 Å) | | Cite: | Multiple conformational states of the HPK1 kinase domain in complex with sunitinib reveal the structural changes accompanying HPK1 trans-regulation.
J.Biol.Chem., 294, 2019
|
|
9D8U
 | | Crystal structure of CDK6 in complex with atirmociclib | | Descriptor: | Atirmociclib, Cyclin-dependent kinase 6 | | Authors: | Johnson, E, Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. | | Deposit date: | 2024-08-20 | | Release date: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | CDK4 selective inhibition improves preclinical anti-tumor efficacy and safety.
Cancer Cell, 43, 2025
|
|
9DZN
 | | KAT6A MYST domain complexed with a H3K14-CoA bisubstrate inhibitor | | Descriptor: | CARBOXYMETHYL COENZYME *A, GLYCEROL, Histone H3K14, ... | | Authors: | Johnson, E, Greasley, S, Brodsky, O. | | Deposit date: | 2024-10-16 | | Release date: | 2025-02-19 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (1.724 Å) | | Cite: | Modulation of the substrate preference of a MYST acetyltransferase by a scaffold protein.
J.Biol.Chem., 301, 2025
|
|
5W0C
 | | Cytochrome P450 (CYP) 2C9 TCA007 Inhibitor Complex | | Descriptor: | Cytochrome P450 2C9, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Johnson, E.F, Hsu, M.-H. | | Deposit date: | 2017-05-30 | | Release date: | 2017-09-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Determinants of the Inhibition of DprE1 and CYP2C9 by Antitubercular Thiophenes.
Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
9CSK
 | |
4XRY
 | | Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex | | Descriptor: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Johnson, E.F, Fan, Y. | | Deposit date: | 2015-01-21 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
|
|
4XRZ
 | | Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex | | Descriptor: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Cytochrome P450 2D6, GLYCEROL, ... | | Authors: | Johnson, E.F, Fan, Y. | | Deposit date: | 2015-01-21 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
|
|
9DAI
 | |
3DHX
 | | Crystal structure of isolated C2 domain of the methionine uptake transporter | | Descriptor: | IODIDE ION, Methionine import ATP-binding protein metN | | Authors: | Johnson, E, Kaiser, J.T, Lee, A.T, Rees, D.C. | | Deposit date: | 2008-06-18 | | Release date: | 2008-08-05 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The high-affinity E. coli methionine ABC transporter: structure and allosteric regulation.
Science, 321, 2008
|
|
3KX9
 | |
3TUI
 | |
