7P7H
 
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7P7F
 | | Crystal structure of phosphorylated pT220 Casein Kinase I delta (CK1d), conformation 1 | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE, ADENOSINE MONOPHOSPHATE, ... | | Authors: | Chaikuad, A, Zhubi, R, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-07-19 | | Release date: | 2022-04-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Kinase domain autophosphorylation rewires the activity and substrate specificity of CK1 enzymes.
Mol.Cell, 82, 2022
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7OVK
 | | Protein kinase MKK7 in complex with 5-bromo-2-hydroxyphenyl-substituted pyrazolopyrimidine | | Descriptor: | 1-[(3~{R})-3-[4-azanyl-3-[1-(5-bromanyl-2-oxidanyl-phenyl)-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, GLYCEROL | | Authors: | Kleinboelting, S, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2021-06-15 | | Release date: | 2022-07-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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7PIE
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN068 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(2R)-morpholin-2-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.427 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7PID
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN060 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(3R)-morpholin-3-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.496 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7PIG
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN088 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-azanyl-2-chloranyl-3-[(Z)-piperidin-3-ylidenemethyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.553 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7PIF
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN086 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]-2-azanyl-benzenecarbonitrile, CHLORIDE ION, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.395 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7PIH
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN093 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-[3-[[(3~{R})-3-azanylpyrrolidin-1-yl]methyl]phenyl]-4~{H}-isoquinolin-1-one, CHLORIDE ION, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.374 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7PNS
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN081 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indole-3-carbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-09-07 | | Release date: | 2022-09-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.855 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7Q4A
 | | Toxoplasma gondii PRP4K kinase domain (L715F) bound to altiratinib | | Descriptor: | Altiratinib, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Swale, C, Bellini, V, Bowler, M. | | Deposit date: | 2021-10-29 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Altiratinib blocks Toxoplasma gondii and Plasmodium falciparum development by selectively targeting a spliceosome kinase.
Sci Transl Med, 14, 2022
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7PVU
 | | Crystal structure of p38alpha C162S in complex with CAS2094511-69-8, P 1 21 1 | | Descriptor: | Mitogen-activated protein kinase 14, N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)-2-fluorobenzene-1-sulfonamide | | Authors: | Baginski, B, Pous, J, Gonzalez, L, Macias, M.J, Nebreda, A.R. | | Deposit date: | 2021-10-05 | | Release date: | 2023-05-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.154 Å) | | Cite: | Characterization of p38 alpha autophosphorylation inhibitors that target the non-canonical activation pathway.
Nat Commun, 14, 2023
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7QGP
 | | STK10 (LOK) bound to Macrocycle CKJB51 | | Descriptor: | 1,2-ETHANEDIOL, 1-[(4-chloranyl-2-methyl-phenyl)methyl]-3-(7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-yl)urea, CHLORIDE ION, ... | | Authors: | Berger, B.-T, Schroeder, M, Kraemer, A, Schwalm, M.P, Kurz, C.G, Amrhein, J.A, Hanke, T, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-12-09 | | Release date: | 2022-01-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | STK10 bound to CKJB51
To Be Published
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7QUE
 | | The STK17A (DRAK1) Kinase Domain Bound to CKJB68 | | Descriptor: | Serine/threonine-protein kinase 17A, ~{N}-(phenylmethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide | | Authors: | Mathea, S, Preuss, F, Chatterjee, D, Dederer, V, Kurz, C.G, Amrhein, J.A, Hanke, T, Knapp, S. | | Deposit date: | 2022-01-17 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Illuminating the Dark: Highly Selective Inhibition of Serine/Threonine Kinase 17A with Pyrazolo[1,5- a ]pyrimidine-Based Macrocycles.
J.Med.Chem., 65, 2022
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7QUF
 | | The STK17A (DRAK1) Kinase Domain Bound to CK156 | | Descriptor: | Serine/threonine-protein kinase 17A, ~{N}-~{tert}-butyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide | | Authors: | Mathea, S, Preuss, F, Chatterjee, D, Dederer, V, Kurz, C, Hanke, T, Knapp, S. | | Deposit date: | 2022-01-17 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Illuminating the Dark: Highly Selective Inhibition of Serine/Threonine Kinase 17A with Pyrazolo[1,5- a ]pyrimidine-Based Macrocycles.
J.Med.Chem., 65, 2022
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7QQ6
 | | GCN2 (EIF2ALPHA KINASE 4, E2AK4) IN COMPLEX WITH COMPOUND 1 (dovitinib) | | Descriptor: | 4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one, eIF-2-alpha kinase GCN2 | | Authors: | Maia de Oliveira, T. | | Deposit date: | 2022-01-06 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The structure of human GCN2 reveals a parallel, back-to-back kinase dimer with a plastic DFG activation loop motif.
Biochem.J., 477, 2020
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