7QR9
 
 | | Crystal structure of CK1 delta in complex with PK-09-82 | | Descriptor: | 1,2-ETHANEDIOL, 4-[5-(4-fluorophenyl)-3-(pyridin-4-ylmethyl)imidazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine, Casein kinase I isoform delta, ... | | Authors: | Chaikuad, A, Khirsariya, P, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-01-10 | | Release date: | 2023-01-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of Potent and Exquisitely Selective Inhibitors of Kinase CK1 with Tunable Isoform Selectivity.
Angew.Chem.Int.Ed.Engl., 62, 2023
|
|
7QRB
 | | Crystal structure of CK1 delta in complex with PK-09-129 | | Descriptor: | 3-(dimethylamino)-~{N}-[4-[4-(4-fluorophenyl)-5-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]propane-1-sulfonamide, Casein kinase I isoform delta, SULFATE ION | | Authors: | Chaikuad, A, Khirsariya, P, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-01-10 | | Release date: | 2023-01-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of Potent and Exquisitely Selective Inhibitors of Kinase CK1 with Tunable Isoform Selectivity.
Angew.Chem.Int.Ed.Engl., 62, 2023
|
|
2LGC
 | |
2LAV
 | | NMR solution structure of human Vaccinia-Related Kinase 1 | | Descriptor: | Vaccinia-related kinase 1 | | Authors: | Shin, J, Yoon, H.S. | | Deposit date: | 2011-03-21 | | Release date: | 2011-05-04 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | NMR Solution Structure of Human Vaccinia-related Kinase 1 (VRK1) Reveals the C-terminal Tail Essential for Its Structural Stability and Autocatalytic Activity.
J.Biol.Chem., 286, 2011
|
|
7JXY
 | | Structure of TTBK1 kinase domain in complex with Compound 18 | | Descriptor: | (3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol, Tau-tubulin kinase 1 | | Authors: | Chodaprambil, J.V. | | Deposit date: | 2020-08-28 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of Potent and Brain-Penetrant Tau Tubulin Kinase 1 (TTBK1) Inhibitors that Lower Tau Phosphorylation In Vivo.
J.Med.Chem., 64, 2021
|
|
7JXX
 | | Structure of TTBK1 kinase domain in complex with Compound 3 | | Descriptor: | 4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol, SODIUM ION, Tau-tubulin kinase 1 | | Authors: | Chodaprambil, J.V. | | Deposit date: | 2020-08-28 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Discovery of Potent and Brain-Penetrant Tau Tubulin Kinase 1 (TTBK1) Inhibitors that Lower Tau Phosphorylation In Vivo.
J.Med.Chem., 64, 2021
|
|
7S1N
 | |
7RWE
 | | Crystal structure of CDK2 liganded with compound GPHR787 | | Descriptor: | 5-nitro-2-[(3-phenylpropyl)amino]benzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-08-19 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
|
|
7RWF
 | | Crystal structure of CDK2 in complex with TW8672 | | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-08-19 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding.
Nat Commun, 14, 2023
|
|
7KL2
 | |
7RXO
 | | Crystal structure of CDK2 liganded with compound WN333 | | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(methoxycarbonyl)benzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-08-23 | | Release date: | 2022-08-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
|
|
7S25
 | | ROCK1 IN COMPLEX WITH LIGAND G4998 | | Descriptor: | 2-[3-(methoxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide, CHLORIDE ION, Rho-associated protein kinase 1 | | Authors: | Ganichkin, O, Harris, S.F, Steinbacher, S. | | Deposit date: | 2021-09-03 | | Release date: | 2022-10-05 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.337 Å) | | Cite: | Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors.
Nat Commun, 13, 2022
|
|
7S4T
 | | Crystal structure of CDK2 liganded with compound EF2252 | | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(6-chloro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-09-09 | | Release date: | 2022-09-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
|
|
7S26
 | | ROCK1 IN COMPLEX WITH LIGAND G5018 | | Descriptor: | 2-[methyl(phenyl)amino]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydropyridin-1(2H)-yl]ethan-1-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Rho-associated protein kinase 1 | | Authors: | Ganichkin, O, Harris, S.F, Steinbacher, S. | | Deposit date: | 2021-09-03 | | Release date: | 2022-10-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.744 Å) | | Cite: | Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors.
Nat Commun, 13, 2022
|
|
7SA0
 | | Crystal structure of CDK2 liganded with compound EF4195 | | Descriptor: | 1,2-ETHANEDIOL, 2-{[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-09-21 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Development of selective allosteric inhibitors of cyclin-dependent kinase 2 (CDK2)
To Be Published
|
|
7S9X
 | | Crystal structure of CDK2 liganded with compound WN378 | | Descriptor: | 2-[(9H-carbazol-3-yl)amino]-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-09-21 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Development of selective allosteric inhibitors of cyclin-dependent kinase 2 (CDK2)
To Be Published
|
|
7KL1
 | | Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B(S1303D) | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Calcium/calmodulin-dependent protein kinase type II subunit alpha, ... | | Authors: | Ozden, C, Stratton, M.M, Garman, S.C. | | Deposit date: | 2020-10-28 | | Release date: | 2020-12-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | CaMKII binds both substrates and activators at the active site.
Cell Rep, 40, 2022
|
|
7S84
 | | Crystal structure of CDK2 liganded with compound TW8972 | | Descriptor: | 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-09-17 | | Release date: | 2022-09-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding.
Nat Commun, 14, 2023
|
|
7S7A
 | | Crystal structure of CDK2 liganded with compound EF3019 | | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(2H-indazol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-09-15 | | Release date: | 2022-09-28 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
|
|
7S85
 | | Crystal structure of CDK2 liganded with compound WN316 | | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethoxy)benzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-09-17 | | Release date: | 2022-09-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
|
|
7KL0
 | | Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B(S1303D) | | Descriptor: | 1,2-ETHANEDIOL, Calcium/calmodulin-dependent protein kinase type II subunit alpha, Glutamate receptor ionotropic, ... | | Authors: | Ozden, C, Stratton, M.M, Garman, S.C. | | Deposit date: | 2020-10-28 | | Release date: | 2020-12-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | CaMKII binds both substrates and activators at the active site.
Cell Rep, 40, 2022
|
|
7KSI
 | |
7KSK
 | |
7KSJ
 | |
7L26
 | | HPK1 IN COMPLEX WITH COMPOUND 38 | | Descriptor: | 6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Lesburg, C.A. | | Deposit date: | 2020-12-16 | | Release date: | 2021-03-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Identification of Potent Reverse Indazole Inhibitors for HPK1.
Acs Med.Chem.Lett., 12, 2021
|
|
