5GTR
 
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4Z15
 | | MIF in complex with 3-(2-furylmethyl)-2-thioxo-1,3-thiazolan-4-one | | Descriptor: | ISOPROPYL ALCOHOL, Macrophage migration inhibitory factor, SULFATE ION | | Authors: | Cho, T.Y. | | Deposit date: | 2015-03-26 | | Release date: | 2016-09-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural basis for decreased induction of class IB PI3-kinases expression by MIF inhibitors.
J. Cell. Mol. Med., 21, 2017
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7RUN
 | | Crystal structure of phosphorylated RET tyrosine kinase domain complexed with a pyrrolo[2,3-d]pyrimidine inhibitor. | | Descriptor: | 1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one, CHLORIDE ION, Proto-oncogene tyrosine-protein kinase receptor Ret | | Authors: | Lee, C.C, Spraggon, G. | | Deposit date: | 2021-08-17 | | Release date: | 2022-01-19 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.51 Å) | | Cite: | Antitarget Selectivity and Tolerability of Novel Pyrrolo[2,3- d ]pyrimidine RET Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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5VGI
 | | Crystal Structure of KDM4 with the Small Molecule Inhibitor QC6352 | | Descriptor: | 3-[({(1R)-6-[methyl(phenyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl}methyl)amino]pyridine-4-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | | Authors: | Hosfield, D.J. | | Deposit date: | 2017-04-11 | | Release date: | 2017-09-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Design of KDM4 Inhibitors with Antiproliferative Effects in Cancer Models.
ACS Med Chem Lett, 8, 2017
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5NLB
 | | Crystal structure of human CUL3 N-terminal domain bound to KEAP1 BTB and 3-box | | Descriptor: | Cullin-3, Kelch-like ECH-associated protein 1 | | Authors: | Adamson, R, Krojer, T, Pinkas, D.M, Bartual, S.G, Burgess-Brown, N.A, Borkowska, O, Chalk, R, Newman, J.A, Kopec, J, Dixon-Clarke, S.E, Mathea, S, Sethi, R, Velupillai, S, Mackinnon, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | | Deposit date: | 2017-04-04 | | Release date: | 2017-04-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.45 Å) | | Cite: | Structural and biochemical characterization establishes a detailed understanding of KEAP1-CUL3 complex assembly.
Free Radic Biol Med, 204, 2023
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5VIO
 | | Crystal structure of ASK1 kinase domain with a potent inhibitor (analog 13) | | Descriptor: | 4-methoxy-N~1~-methyl-N~3~-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzene-1,3-dicarboxamide, Mitogen-activated protein kinase kinase kinase 5 | | Authors: | Jasti, J, Chang, J, Kurumbail, R. | | Deposit date: | 2017-04-17 | | Release date: | 2018-01-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Rational approach to highly potent and selective apoptosis signal-regulating kinase 1 (ASK1) inhibitors.
Eur J Med Chem, 145, 2017
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5VIL
 | | Crystal structure of ASK1 kinase domain with a potent inhibitor (analog 6) | | Descriptor: | 2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase kinase kinase 5 | | Authors: | Jasti, J, Chang, J, Kurumbail, R. | | Deposit date: | 2017-04-17 | | Release date: | 2018-01-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Rational approach to highly potent and selective apoptosis signal-regulating kinase 1 (ASK1) inhibitors.
Eur J Med Chem, 145, 2017
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4YPS
 | | (R)-2-Phenylpyrrolidine Substitute Imidazopyridazines: a New Class of Potent and Selective Pan-TRK Inhibitors | | Descriptor: | 4-{6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl}benzonitrile, High affinity nerve growth factor receptor, SULFATE ION | | Authors: | Kreusch, A, Rucker, P, Molteni, V, Loren, J. | | Deposit date: | 2015-03-13 | | Release date: | 2015-06-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1012 Å) | | Cite: | (R)-2-Phenylpyrrolidine Substituted Imidazopyridazines: A New Class of Potent and Selective Pan-TRK Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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4ZJI
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5VD2
 | | crystal structure of human WEE1 kinase domain in complex with PF-03814735 | | Descriptor: | CHLORIDE ION, N-{2-[(1S,4R)-6-{[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,2,3,4-tetrahydro-1,4-epiminonaphthalen-9-yl]-2-oxoethyl}acetamide, PHOSPHATE ION, ... | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2017-04-01 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
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4YO6
 | | Irak4-inhibitor co-structure | | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide | | Authors: | Fischmann, T.O. | | Deposit date: | 2015-03-11 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Potent and Selective Amidopyrazole Inhibitors of IRAK4 That Are Efficacious in a Rodent Model of Inflammation.
Acs Med.Chem.Lett., 6, 2015
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4YP8
 | | Irak4-inhibitor co-structure | | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide | | Authors: | Fischmann, T.O. | | Deposit date: | 2015-03-12 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.641 Å) | | Cite: | Potent and Selective Amidopyrazole Inhibitors of IRAK4 That Are Efficacious in a Rodent Model of Inflammation.
Acs Med.Chem.Lett., 6, 2015
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4YJR
 | | SYK kinase domain in complex with inhibitor GTC000225 | | Descriptor: | 3-(1H-indazol-4-yl{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)propan-1-ol, Tyrosine-protein kinase SYK | | Authors: | Somers, D.O, Neu, M, Stuckey, J. | | Deposit date: | 2015-03-03 | | Release date: | 2015-09-30 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
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4YJQ
 | | SYK kinase domain in complex with inhibitor GTC000224 | | Descriptor: | 3-[1H-indazol-4-yl(2-{[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino}pyrimidin-4-yl)amino]propan-1-ol, Tyrosine-protein kinase SYK | | Authors: | Somers, D.O, Neu, M, Stuckey, J. | | Deposit date: | 2015-03-03 | | Release date: | 2015-09-30 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
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4YJS
 | | THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000226 | | Descriptor: | 3-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]propan-1-ol, Tyrosine-protein kinase SYK | | Authors: | Somers, D.O. | | Deposit date: | 2015-03-03 | | Release date: | 2015-09-30 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
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4YJO
 | | THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000222 | | Descriptor: | 5-chloro-N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine, GLYCEROL, Tyrosine-protein kinase SYK | | Authors: | Somers, D.O, Neu, M. | | Deposit date: | 2015-03-03 | | Release date: | 2015-09-30 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
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5VSF
 | | Structure of human GLP SET-domain (EHMT1) in complex with inhibitor 17 | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, GLYCEROL, Histone-lysine N-methyltransferase EHMT1, ... | | Authors: | Babault, N, Xiong, Y, Liu, J, Jin, J. | | Deposit date: | 2017-05-11 | | Release date: | 2017-07-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-activity relationship studies of G9a-like protein (GLP) inhibitors.
Bioorg. Med. Chem., 25, 2017
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5VSD
 | | Structure of human GLP SET-domain (EHMT1) in complex with inhibitor 13 | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, 6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine, GLYCEROL, ... | | Authors: | Babault, N, Xiong, Y, Liu, J, Jin, J. | | Deposit date: | 2017-05-11 | | Release date: | 2017-07-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-activity relationship studies of G9a-like protein (GLP) inhibitors.
Bioorg. Med. Chem., 25, 2017
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6D1Z
 | | Crystal structure of Tyrosine-protein kinase receptor in complex with 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one Inhibitor | | Descriptor: | 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one, 5-{[5-(6-aminopyridin-2-yl)-2-chlorobenzene-1-carbonyl]amino}-1-phenyl-1H-pyrazole-3-carboxamide, GLYCEROL, ... | | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | | Deposit date: | 2018-04-12 | | Release date: | 2018-05-02 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted TrkA Kinase Inhibitors.
J. Med. Chem., 62, 2019
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6K0R
 | | Ruvbl1-Ruvbl2 with truncated domain II in complex with phosphorylated Cordycepin | | Descriptor: | 3'-DEOXYADENOSINE-5'-TRIPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Zhang, W, Chen, L, Li, W, Ju, D, Huang, N, Zhang, E. | | Deposit date: | 2019-05-07 | | Release date: | 2020-05-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.502 Å) | | Cite: | Chemical perturbations reveal that RUVBL2 regulates the circadian phase in mammals.
Sci Transl Med, 12, 2020
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5N2X
 | | Thermolysin in complex with inhibitor JC272 | | Descriptor: | (2~{S})-5-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... | | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.209 Å) | | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
J. Med. Chem., 60, 2017
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5N2T
 | | Thermolysin in complex with inhibitor JC287 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, Thermolysin, ... | | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.379 Å) | | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
J. Med. Chem., 60, 2017
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5N34
 | | Thermolysin in complex with inhibitor JC276 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
J. Med. Chem., 60, 2017
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5N31
 | | Thermolysin in complex with inhibitor JC277 | | Descriptor: | (2~{S})-6-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... | | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.368 Å) | | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
J. Med. Chem., 60, 2017
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5N2Z
 | | Thermolysin in complex with inhibitor JC286 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, Thermolysin, ... | | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
J. Med. Chem., 60, 2017
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