7OVM
 
 | | Protein kinase MKK7 in complex with cyclobutyl-substituted indazole | | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 7, ~{N}-[(1-cyclobutyl-1,2,3-triazol-4-yl)methyl]-3-(1~{H}-indazol-3-yl)-5-(propanoylamino)benzamide | | Authors: | Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D. | | Deposit date: | 2021-06-15 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
|
|
7OVN
 | | Protein kinase MKK7 in complex with tolyl-substituted indazole | | Descriptor: | 3-(1~{H}-indazol-3-yl)-~{N}-[[1-(2-methylphenyl)-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide, Dual specificity mitogen-activated protein kinase kinase 7 | | Authors: | Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D. | | Deposit date: | 2021-06-15 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
|
|
7OVJ
 | | Protein kinase MKK7 in complex with difluoro-phenethyltriazole-substituted pyrazolopyrimidine | | Descriptor: | 1-[(3~{R})-3-[4-azanyl-3-[1-[2,2-bis(fluoranyl)-2-phenyl-ethyl]-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2021-06-15 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
|
|
7OVL
 | | Protein kinase MKK7 in complex with methoxycyclohexyl-substituted indazole | | Descriptor: | 3-(2~{H}-indazol-3-yl)-~{N}-[[1-[(1~{R},2~{R})-2-methoxycyclohexyl]-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide, Dual specificity mitogen-activated protein kinase kinase 7 | | Authors: | Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D. | | Deposit date: | 2021-06-15 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
|
|
7OVI
 | | Protein kinase MKK7 in complex with phenethyltriazole-substituted pyrazolopyrimidine | | Descriptor: | 1-[(3~{R})-3-[4-azanyl-3-[1-(2-phenylethyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | | Authors: | Kleinboelting, S, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2021-06-15 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
|
|
7P6N
 | | ROCK2 IN COMPLEX WITH COMPOUND 12 | | Descriptor: | Rho-associated protein kinase 2, ~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-yl-piperidine-1-carboxamide | | Authors: | Maillard, M.C. | | Deposit date: | 2021-07-16 | | Release date: | 2022-07-27 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Identification of a Potent, Selective, and Brain-Penetrant Rho Kinase Inhibitor and its Activity in a Mouse Model of Huntington's Disease.
J.Med.Chem., 65, 2022
|
|
7UJX
 | | Structure of cAMP-dependent protein kinase using a MD-MX procedure, produced using 2.4 Angstrom data | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Wych, D.C, Aoto, P.C, Wall, M.E. | | Deposit date: | 2022-03-31 | | Release date: | 2022-12-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Molecular-dynamics simulation methods for macromolecular crystallography.
Acta Crystallogr D Struct Biol, 79, 2023
|
|
7V0G
 | | Structure of cAMP-dependent protein kinase using a MD-MX procedure, produced using 1.63 Angstrom data | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Wych, D.C, Aoto, P.C, Wall, M.E. | | Deposit date: | 2022-05-10 | | Release date: | 2022-12-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Molecular-dynamics simulation methods for macromolecular crystallography.
Acta Crystallogr D Struct Biol, 79, 2023
|
|
7UXK
 | | Structure of CDK2 in complex with FP24322, a Helicon Polypeptide | | Descriptor: | 1,2-ETHANEDIOL, Cyclin-dependent kinase 2, FP24322, ... | | Authors: | Li, K, Agarwal, S, Tokareva, O, Thomson, T, Wahl, S, Verdine, G, McGee, J. | | Deposit date: | 2022-05-05 | | Release date: | 2022-12-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | De novo mapping of alpha-helix recognition sites on protein surfaces using unbiased libraries.
Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
7UXI
 | | Structure of CDK2 in complex with FP19711, a Helicon Polypeptide | | Descriptor: | AMINO GROUP, Cyclin-dependent kinase 2, FP19711, ... | | Authors: | Li, K, Agarwal, S, Tokareva, O, Thomson, T, Wahl, S, Verdine, G, McGee, J. | | Deposit date: | 2022-05-05 | | Release date: | 2022-12-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | De novo mapping of alpha-helix recognition sites on protein surfaces using unbiased libraries.
Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
7PQS
 | | SRPK1 in complex with MSC2711186 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, CITRIC ACID, ... | | Authors: | Schroeder, M, Leiendecker, M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-09-20 | | Release date: | 2021-12-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | SRPK1 in complex with MSC2711186
To Be Published
|
|
7UIR
 | | Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and Tiam1 in complex with ATP | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-TRIPHOSPHATE, Calcium/calmodulin-dependent protein kinase type II subunit alpha, ... | | Authors: | Ozden, C, Stratton, M.M, Garman, S.C. | | Deposit date: | 2022-03-29 | | Release date: | 2022-04-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | CaMKII binds both substrates and activators at the active site.
Cell Rep, 40, 2022
|
|
7UIQ
 | |
7PQV
 | | MEK1 IN COMPLEX WITH COMPOUND 7 | | Descriptor: | 8-(2-chloranyl-4-methoxy-phenyl)-7-fluoranyl-1-piperidin-4-yl-imidazo[4,5-c]quinoline, CALCIUM ION, Dual specificity mitogen-activated protein kinase kinase 1, ... | | Authors: | Moebitz, H. | | Deposit date: | 2021-09-20 | | Release date: | 2022-03-16 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Discovery of MAP855, an Efficacious and Selective MEK1/2 Inhibitor with an ATP-Competitive Mode of Action.
J.Med.Chem., 65, 2022
|
|
7PSU
 | | Structure of protein kinase CK2alpha mutant K198R associated with the Okur-Chung Neurodevelopmental Syndrome | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Casein kinase II subunit alpha, ... | | Authors: | Werner, C, Gast, A, Lindenblatt, D, Nickelsen, K, Niefind, K, Jose, J, Hochscherf, J. | | Deposit date: | 2021-09-23 | | Release date: | 2022-03-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structural and Enzymological Evidence for an Altered Substrate Specificity in Okur-Chung Neurodevelopmental Syndrome Mutant CK2 alpha Lys198Arg.
Front Mol Biosci, 9, 2022
|
|
7UGB
 | |
7UG1
 | | CDK2 liganded with para chloro ANS | | Descriptor: | 1,2-ETHANEDIOL, 8-(4-chloroanilino)naphthalene-1-sulfonic acid, Cyclin-dependent kinase 2, ... | | Authors: | Schonbrunn, E, Martin, M. | | Deposit date: | 2022-03-23 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Allosteric inhibitors of CDK2
To Be Published
|
|
7PUS
 | | ERK5 in complex with Pyrrole Carboxamide scaffold | | Descriptor: | 4-[3,6-bis(chloranyl)-2-fluoranyl-phenyl]carbonyl-~{N}-(1-methylpyrazol-4-yl)-1~{H}-pyrrole-2-carboxamide, Mitogen-activated protein kinase 7 | | Authors: | Tucker, J.A, Martin, M.P, Endicott, J.A, Noble, M.E.N. | | Deposit date: | 2021-09-30 | | Release date: | 2022-05-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Parallel Optimization of Potency and Pharmacokinetics Leading to the Discovery of a Pyrrole Carboxamide ERK5 Kinase Domain Inhibitor.
J.Med.Chem., 65, 2022
|
|
7UOS
 | | Structure of WNK1 inhibitor complex | | Descriptor: | 1,2-ETHANEDIOL, 4-[bromo(dichloro)methanesulfonyl]-N-cyclohexyl-2-nitroaniline, Serine/threonine-protein kinase WNK1 | | Authors: | Akella, R, Goldsmith, E.J, Akella, R. | | Deposit date: | 2022-04-13 | | Release date: | 2023-04-19 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure of WNK1 inhibitor complex
To Be Published
|
|
7UIS
 | |
7UJT
 | | Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B(S1303D) in complex with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Calcium/calmodulin-dependent protein kinase type II subunit alpha, GLYCEROL, ... | | Authors: | Ozden, C, Stratton, M.M, Garman, S.C. | | Deposit date: | 2022-03-31 | | Release date: | 2022-04-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | CaMKII binds both substrates and activators at the active site.
Cell Rep, 40, 2022
|
|
7UJS
 | | Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Calcium/calmodulin-dependent protein kinase type II subunit alpha, Glutamate receptor ionotropic, ... | | Authors: | Ozden, C, Santos, N.J, Stratton, M.M, Garman, S.C. | | Deposit date: | 2022-03-31 | | Release date: | 2022-04-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | CaMKII binds both substrates and activators at the active site.
Cell Rep, 40, 2022
|
|
7UJR
 | | Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B | | Descriptor: | 1,2-ETHANEDIOL, Calcium/calmodulin-dependent protein kinase type II subunit alpha, Glutamate receptor ionotropic, ... | | Authors: | Ozden, C, Santos, N.J, Stratton, M.M, Garman, S.C. | | Deposit date: | 2022-03-31 | | Release date: | 2022-04-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | CaMKII binds both substrates and activators at the active site.
Cell Rep, 40, 2022
|
|
7UJQ
 | | Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B | | Descriptor: | Calcium/calmodulin-dependent protein kinase type II subunit alpha, GLYCEROL, Glutamate receptor ionotropic, ... | | Authors: | Ozden, C, Foster, J.C, Stratton, M.M, Garman, S.C. | | Deposit date: | 2022-03-31 | | Release date: | 2022-04-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | CaMKII binds both substrates and activators at the active site.
Cell Rep, 40, 2022
|
|
7UJP
 | | Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Calcium/calmodulin-dependent protein kinase type II subunit alpha, ... | | Authors: | Ozden, C, Foster, J.C, Stratton, M.M, Garman, S.C. | | Deposit date: | 2022-03-31 | | Release date: | 2022-04-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | CaMKII binds both substrates and activators at the active site.
Cell Rep, 40, 2022
|
|
