1U3S
| Crystal Structure of Estrogen Receptor beta complexed with WAY-797 | Descriptor: | 3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL, Estrogen receptor beta, steroid receptor coactivator-1 | Authors: | Malamas, M.S, Manas, E.S, McDevitt, R.E, Gunawan, I, Xu, Z.B, Collini, M.D, Miller, C.P, Dinh, T, Henderson, R.A, Keith Jr, J.C, Harris, H.A. | Deposit date: | 2004-07-22 | Release date: | 2005-07-26 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Design and synthesis of aryl diphenolic azoles as potent and selective estrogen receptor-beta ligands. J.Med.Chem., 47, 2004
|
|
1AYP
| |
6USC
| Structure of Human Intelectin-1 in complex with KO | Descriptor: | CALCIUM ION, CHLORIDE ION, Intelectin-1, ... | Authors: | Windsor, I.W, Isabella, C.R, Kosma, P, Raines, R.T, Kiessling, L.L. | Deposit date: | 2019-10-25 | Release date: | 2020-01-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Stereoelectronic Effects Impact Glycan Recognition. J.Am.Chem.Soc., 142, 2020
|
|
1BOH
| SULFUR-SUBSTITUTED RHODANESE (ORTHORHOMBIC FORM) | Descriptor: | RHODANESE | Authors: | Gliubich, F, Berni, R, Cianci, M, Trevino, R.J, Horowitz, P.M, Zanotti, G. | Deposit date: | 1998-08-04 | Release date: | 1999-04-27 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | NH2-terminal sequence truncation decreases the stability of bovine rhodanese, minimally perturbs its crystal structure, and enhances interaction with GroEL under native conditions. J.Biol.Chem., 274, 1999
|
|
5AM6
| Native FGFR1 with an inhibitor | Descriptor: | 4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one, CHLORIDE ION, FIBROBLAST GROWTH FACTOR RECEPTOR 1 | Authors: | Bunney, T.D, Wan, S, Thiyagarajan, N, Sutto, L, Williams, S.V, Ashford, P, Koss, H, Knowles, M.A, Gervasio, F.L, Coveney, P.V, Katan, M. | Deposit date: | 2015-03-10 | Release date: | 2015-03-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | The Effect of Mutations on Drug Sensitivity and Kinase Activity of Fibroblast Growth Factor Receptors: A Combined Experimental and Theoretical Study Ebiomedicine, 2, 2015
|
|
1BOI
| N-TERMINALLY TRUNCATED RHODANESE | Descriptor: | RHODANESE | Authors: | Gliubich, F, Berni, R, Cianci, M, Trevino, R.J, Horowitz, P.M, Zanotti, G. | Deposit date: | 1998-08-04 | Release date: | 1999-04-27 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | NH2-terminal sequence truncation decreases the stability of bovine rhodanese, minimally perturbs its crystal structure, and enhances interaction with GroEL under native conditions. J.Biol.Chem., 274, 1999
|
|
5N7V
| TTK kinase domain in complex with MPI-0479605 | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, Dual specificity protein kinase TTK, ~{N}6-cyclohexyl-~{N}2-(2-methyl-4-morpholin-4-yl-phenyl)-7~{H}-purine-2,6-diamine | Authors: | Uitdehaag, J, Willemsen-Seegers, N, Zaman, G.J.R. | Deposit date: | 2017-02-21 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity. J. Mol. Biol., 429, 2017
|
|
5OR9
| Crystal Structure of BAZ2B bromodomain in complex with 1-methyl-cyclopentapyrazole compound 13 | Descriptor: | (2~{S})-1-(4-fluorophenyl)sulfonyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B | Authors: | Lolli, G, Vedove, A.D, Marchand, J.-R, Caflisch, A. | Deposit date: | 2017-08-15 | Release date: | 2017-09-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Inhibitors of Four Bromodomains by Fragment-Anchored Ligand Docking. J Chem Inf Model, 57, 2017
|
|
5NAD
| TTK kinase domain in complex with BAY 1217389 | Descriptor: | BAY 1217389, Dual specificity protein kinase TTK | Authors: | Uitdehaag, J.C.M, Willemsen-Seegers, N, Sterrenburg, J.G, de Man, J, Buijsman, R.C, Zaman, G.J.R. | Deposit date: | 2017-02-27 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity. J. Mol. Biol., 429, 2017
|
|
5ORB
| Crystal Structure of BAZ2B bromodomain in complex with 1-methyl-cyclopentapyrazole compound 30 | Descriptor: | 1,2-ETHANEDIOL, 2-(4-methoxyphenyl)sulfanyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)ethanamide, Bromodomain adjacent to zinc finger domain protein 2B | Authors: | Lolli, G, Dalle Vedove, A, Marchand, J.-R, Caflisch, A. | Deposit date: | 2017-08-15 | Release date: | 2017-09-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.103 Å) | Cite: | Discovery of Inhibitors of Four Bromodomains by Fragment-Anchored Ligand Docking. J Chem Inf Model, 57, 2017
|
|
5N93
| TTK kinase domain in complex with TC-Mps1-12 | Descriptor: | 4-[[4-azanyl-6-(~{tert}-butylamino)-5-cyano-pyridin-2-yl]amino]benzamide, Dual specificity protein kinase TTK | Authors: | Uitdehaag, J, Willemsen-Seegers, N, de Man, J, Buijsman, R.C, Zaman, G.J.R. | Deposit date: | 2017-02-24 | Release date: | 2017-05-31 | Last modified: | 2017-08-23 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity. J. Mol. Biol., 429, 2017
|
|
5C7I
| |
3F9K
| Two domain fragment of HIV-2 integrase in complex with LEDGF IBD | Descriptor: | Integrase, MAGNESIUM ION, PC4 and SFRS1-interacting protein, ... | Authors: | Hare, S, Cherepanov, P. | Deposit date: | 2008-11-14 | Release date: | 2009-01-20 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | A novel co-crystal structure affords the design of gain-of-function lentiviral integrase mutants in the presence of modified PSIP1/LEDGF/p75 Plos Pathog., 5, 2009
|
|
5N84
| TTK kinase domain in complex with Mps-BAY2b | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, Dual specificity protein kinase TTK, SODIUM ION, ... | Authors: | Uitdehaag, J, Willemsen-Seegers, N, de Man, J, Buijsman, R.C, Zaman, G.J.R. | Deposit date: | 2017-02-22 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity. J. Mol. Biol., 429, 2017
|
|
5NA0
| TTK kinase domain in complex with a PEG-linked pyrimido-indolizine | Descriptor: | Dual specificity protein kinase TTK, ~{N}-[3,5-diethyl-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrazol-4-yl]-2-[[2-methoxy-4-[4-(2-methoxyethanoyl)piperazin-1-yl]phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide | Authors: | Uitdehaag, J, Willemsen-Seegers, N, de Man, J, Buijsman, R.C, Zaman, G.J.R. | Deposit date: | 2017-02-27 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity. J. Mol. Biol., 429, 2017
|
|
5N87
| TTK kinase domain in complex with NTRC 0066-0 | Descriptor: | 2,5,8,11-TETRAOXATRIDECANE, Dual specificity protein kinase TTK, SODIUM ION, ... | Authors: | Uitdehaag, J, Willemsen-Seegers, N, Sterrenburg, J.G, de Man, J, Buijsman, R.C, Zaman, G.J.R. | Deposit date: | 2017-02-23 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity. J. Mol. Biol., 429, 2017
|
|
4F65
| Crystal structure of Human Fibroblast Growth Factor Receptor 1 Kinase domain in complex with compound 8 | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[3-(2-phenylethyl)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine, Fibroblast growth factor receptor 1, ... | Authors: | Norman, R.A, Breed, J, Ogg, D. | Deposit date: | 2012-05-14 | Release date: | 2012-06-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Protein-Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase. J.Med.Chem., 55, 2012
|
|
5N9S
| TTK kinase domain in complex with BAY 1161909 | Descriptor: | (2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide, Dual specificity protein kinase TTK | Authors: | Uitdehaag, J, Willemsen-Seegers, N, de Man, J, Buijsman, R.C, Zaman, G.J.R. | Deposit date: | 2017-02-27 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity. J. Mol. Biol., 429, 2017
|
|
4F64
| Crystal structure of Human Fibroblast Growth Factor Receptor 1 Kinase domain in complex with compound 6 | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine, Fibroblast growth factor receptor 1, ... | Authors: | Norman, R.A, Breed, J, Ogg, D. | Deposit date: | 2012-05-14 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Protein-Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase. J.Med.Chem., 55, 2012
|
|
4F63
| Crystal structure of Human Fibroblast Growth Factor Receptor 1 Kinase domain in complex with compound 1 | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridin-3-yl)ethyl]pyrimidine-2,4-diamine, Fibroblast growth factor receptor 1 | Authors: | Norman, R.A, Breed, J, Ogg, D. | Deposit date: | 2012-05-14 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Protein-Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase. J.Med.Chem., 55, 2012
|
|
4HWT
| |
3NX8
| human cAMP dependent protein kinase in complex with phenol | Descriptor: | PHENOL, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2010-07-13 | Release date: | 2011-07-13 | Last modified: | 2012-02-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
|
|
5WFO
| Ligand-bound Ras:SOS:Ras complex | Descriptor: | 6-chloranyl-~{N}-(4-fluorophenyl)-1,2,3,4-tetrahydroacridin-9-amine, GTPase HRas, MAGNESIUM ION, ... | Authors: | Sun, Q, Phan, J, Burns, M.C, Fesik, S.W. | Deposit date: | 2017-07-12 | Release date: | 2018-05-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | High-throughput screening identifies small molecules that bind to the RAS:SOS:RAS complex and perturb RAS signaling. Anal. Biochem., 548, 2018
|
|
5WFP
| Ligand-bound Ras:SOS:Ras complex | Descriptor: | 6-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine, GTPase HRas, MAGNESIUM ION, ... | Authors: | Sun, Q, Phan, J, Burns, M.C, Fesik, S.W. | Deposit date: | 2017-07-12 | Release date: | 2018-05-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | High-throughput screening identifies small molecules that bind to the RAS:SOS:RAS complex and perturb RAS signaling. Anal. Biochem., 548, 2018
|
|
5WFQ
| Ligand-bound Ras:SOS:Ras complex | Descriptor: | 7-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine, GTPase HRas, MAGNESIUM ION, ... | Authors: | Sun, Q, Phan, J, Burns, M.C, Fesik, S.W. | Deposit date: | 2017-07-12 | Release date: | 2018-05-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | High-throughput screening identifies small molecules that bind to the RAS:SOS:RAS complex and perturb RAS signaling. Anal. Biochem., 548, 2018
|
|