4IAZ
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6Y8C
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4IDT
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![BU of 4idt by Molmil](/molmil-images/mine/4idt) | Crystal Structure of NIK with 11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine (T28) | Descriptor: | 11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine, Mitogen-activated protein kinase kinase kinase 14 | Authors: | Liu, J, Sudom, A, Wang, Z. | Deposit date: | 2012-12-13 | Release date: | 2013-04-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Inhibiting NF-KB-inducing kinase (NIK): Discovery, structure-based design, synthesis, structure activity relationship, and co-crystal structures Bioorg.Med.Chem.Lett., 23, 2013
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6Y7W
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![BU of 6y7w by Molmil](/molmil-images/mine/6y7w) | Fragment KCL_1337 in complex with MAP kinase p38-alpha | Descriptor: | (2~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-4-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonyl-2-methyl-morpholine-2-carboxamide, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-02 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6YCU
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![BU of 6ycu by Molmil](/molmil-images/mine/6ycu) | Fragment KCL_K777 in complex with MAP kinase p38-alpha | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-19 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6Y9R
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![BU of 6y9r by Molmil](/molmil-images/mine/6y9r) | Crystal structure of GSK-3b in complex with the 1H-indazole-3-carboxamide inhibitor 2 | Descriptor: | ACETATE ION, GLYCEROL, Glycogen synthase kinase-3 beta, ... | Authors: | Krapp, S, Griessner, A, Blaesse, M, Buonfiglio, R, Ombrato, R. | Deposit date: | 2020-03-10 | Release date: | 2020-05-20 | Last modified: | 2020-07-08 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Discovery of Novel Imidazopyridine GSK-3 beta Inhibitors Supported by Computational Approaches. Molecules, 25, 2020
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6YNC
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![BU of 6ync by Molmil](/molmil-images/mine/6ync) | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the methylated Fasudil-derived fragment N-methylisoquinoline-5-sulfonamide (soaked) | Descriptor: | cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-methylisoquinoline-5-sulfonamide | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2020-04-13 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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6YG2
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![BU of 6yg2 by Molmil](/molmil-images/mine/6yg2) | Crystal structure of MKK7 (MAP2K7) in complex with ibrutnib, with covalent and allosteric binding modes | Descriptor: | 1,2-ETHANEDIOL, 1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, ... | Authors: | Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-03-27 | Release date: | 2020-08-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities. Cell Chem Biol, 27, 2020
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6YPG
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6YPK
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![BU of 6ypk by Molmil](/molmil-images/mine/6ypk) | Crystal Structure of CK2alpha with GTP bound | Descriptor: | Casein kinase II subunit alpha, GUANOSINE-5'-DIPHOSPHATE | Authors: | Brear, P, Hyvonen, M. | Deposit date: | 2020-04-16 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Proposed Allosteric Inhibitors Bind to the ATP Site of CK2 alpha. J.Med.Chem., 63, 2020
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4IFC
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![BU of 4ifc by Molmil](/molmil-images/mine/4ifc) | Crystal Structure of ADP-bound Human PRPF4B kinase domain | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, SULFATE ION, Serine/threonine-protein kinase PRP4 homolog | Authors: | Mechin, I, Haas, K, Chen, X, Zhang, Y, McLean, L. | Deposit date: | 2012-12-14 | Release date: | 2013-08-28 | Last modified: | 2013-11-06 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Evaluation of Cancer Dependence and Druggability of PRP4 Kinase Using Cellular, Biochemical, and Structural Approaches. J.Biol.Chem., 288, 2013
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6YQI
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![BU of 6yqi by Molmil](/molmil-images/mine/6yqi) | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative N-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide (soaked) | Descriptor: | cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2020-04-17 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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6YAT
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![BU of 6yat by Molmil](/molmil-images/mine/6yat) | Crystal structure of STK4 (MST1) in complex with compound 6 | Descriptor: | (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid, 4-[5-(3-chlorophenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine, GLYCEROL, ... | Authors: | Chaikuad, A, Bata, N, Limpert, A.S, Lambert, L.J, Bakas, N.A, Cosford, N.D.P, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-03-13 | Release date: | 2020-04-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Inhibitors of the Hippo Pathway Kinases STK3/MST2 and STK4/MST1 Have Utility for the Treatment of Acute Myeloid Leukemia. J.Med.Chem., 65, 2022
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4IJP
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![BU of 4ijp by Molmil](/molmil-images/mine/4ijp) | Crystal Structure of Human PRPF4B kinase domain in complex with 4-{5-[(2-Chloro-pyridin-4-ylmethyl)-carbamoyl]-thiophen-2-yl}-benzo[b]thiophene-2-carboxylic acid amine | Descriptor: | 4-(5-{[(2-chloropyridin-4-yl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide, SULFATE ION, Serine/threonine-protein kinase PRP4 homolog | Authors: | Mechin, I, Haas, K, Chen, X, Zhang, Y, McLean, L. | Deposit date: | 2012-12-22 | Release date: | 2013-08-28 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Evaluation of Cancer Dependence and Druggability of PRP4 Kinase Using Cellular, Biochemical, and Structural Approaches. J.Biol.Chem., 288, 2013
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6YLL
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![BU of 6yll by Molmil](/molmil-images/mine/6yll) | Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors | Descriptor: | Mitogen-activated protein kinase 6, ~{N}4-[3-(4-methoxyphenyl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine | Authors: | Graedler, U. | Deposit date: | 2020-04-07 | Release date: | 2020-09-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Biochemical, cellular and structural characterization of novel and selective ERK3 inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
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6YNB
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![BU of 6ynb by Molmil](/molmil-images/mine/6ynb) | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with short-chain Fasudil-derivative N-(2-aminoethyl)isoquinoline-5-sulfonamide (soaked) | Descriptor: | DIMETHYL SULFOXIDE, N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2020-04-13 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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6YPJ
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![BU of 6ypj by Molmil](/molmil-images/mine/6ypj) | Crystal Structure of CK2alpha with Compound 1 bound | Descriptor: | 4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid, ACETATE ION, Casein kinase II subunit alpha | Authors: | Brear, P, Hyvonen, M. | Deposit date: | 2020-04-16 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Proposed Allosteric Inhibitors Bind to the ATP Site of CK2 alpha. J.Med.Chem., 63, 2020
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6YG0
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6YG6
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![BU of 6yg6 by Molmil](/molmil-images/mine/6yg6) | Crystal structure of MKK7 (MAP2K7) covalently bound with type-II inhibitor TL10-105 | Descriptor: | 1,2-ETHANEDIOL, Dual specificity mitogen-activated protein kinase kinase 7, ~{N}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3~{S})-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxy-benzamide | Authors: | Chaikuad, A, Tan, L, Wang, J, Liang, Y, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-03-27 | Release date: | 2020-08-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities. Cell Chem Biol, 27, 2020
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6YG5
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6YNR
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![BU of 6ynr by Molmil](/molmil-images/mine/6ynr) | Crystal structure of the cAMP-dependent protein kinase A in complex with 1,7-Naphthyridin-8-amine (soaked) and PKI (5-24) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,7-naphthyridin-8-amine, DIMETHYL SULFOXIDE, ... | Authors: | Oebbeke, M, Heine, A, Klebe, G. | Deposit date: | 2020-04-14 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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6Y0B
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![BU of 6y0b by Molmil](/molmil-images/mine/6y0b) | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with quinazolin-4-amine and PKI (5-24) | Descriptor: | DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ... | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2020-02-07 | Release date: | 2021-02-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
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6Y05
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![BU of 6y05 by Molmil](/molmil-images/mine/6y05) | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with adenine and PKI (5-24) | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ADENINE, ... | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2020-02-06 | Release date: | 2021-02-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
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4IC8
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![BU of 4ic8 by Molmil](/molmil-images/mine/4ic8) | Crystal structure of the apo ERK5 kinase domain | Descriptor: | Mitogen-activated protein kinase 7 | Authors: | Gogl, G, Remenyi, A. | Deposit date: | 2012-12-10 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural mechanism for the specific assembly and activation of the extracellular signal regulated kinase 5 (ERK5) module. J.Biol.Chem., 288, 2013
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4IE9
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![BU of 4ie9 by Molmil](/molmil-images/mine/4ie9) | Bovine PKA C-alpha in complex with 3-pyridylmethyl-5-methyl-1H-pyrazole-3-carboxylate | Descriptor: | GLYCEROL, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ... | Authors: | Dreyer, M.K, Schiffer, A, Lodge, J. | Deposit date: | 2012-12-13 | Release date: | 2013-05-01 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Accounting for Conformational Variability in Protein-Ligand Docking with NMR-Guided Rescoring J.Am.Chem.Soc., 135, 2013
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