3PJ8
| Structure of CDK2 in complex with a Pyrazolo[4,3-d]pyrimidine Bioisostere of Roscovitine. | Descriptor: | (2R)-2-{[7-(benzylamino)-3-(propan-2-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino}butan-1-ol, Cell division protein kinase 2 | Authors: | McNae, I.W, Jorda, R, Havlicek, L, Strnad, M, Voller, J, Walkinshaw, M.D, Krystof, V. | Deposit date: | 2010-11-09 | Release date: | 2011-04-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Pyrazolo[4,3-d]pyrimidine Bioisostere of Roscovitine: Evaluation of a Novel Selective Inhibitor of Cyclin-Dependent Kinases with Antiproliferative Activity. J.Med.Chem., 54, 2011
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3POZ
| EGFR Kinase domain complexed with tak-285 | Descriptor: | Epidermal growth factor receptor, N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide, SULFATE ION | Authors: | Aertgeerts, K, Skene, R, Sogabe, S. | Deposit date: | 2010-11-23 | Release date: | 2011-03-30 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural Analysis of the Mechanism of Inhibition and Allosteric Activation of the Kinase Domain of HER2 Protein. J.Biol.Chem., 286, 2011
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4P6X
| Crystal Structure of cortisol-bound glucocorticoid receptor ligand binding domain | Descriptor: | (11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione, Glucocorticoid receptor, Nuclear receptor coactivator 2 | Authors: | He, Y, Zhou, X.E, Tolbert, W.D, Powell, K, Melcher, K, Xu, H.E. | Deposit date: | 2014-03-25 | Release date: | 2014-04-16 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structures and mechanism for the design of highly potent glucocorticoids. Cell Res., 24, 2014
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3PVG
| Crystal structure of Z. mays CK2 alpha subunit in complex with the inhibitor 4,5,6,7-tetrabromo-1-carboxymethylbenzimidazole (K68) | Descriptor: | (4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetic acid, Casein kinase II subunit alpha | Authors: | Papinutto, E, Franchin, C, Battistutta, R. | Deposit date: | 2010-12-07 | Release date: | 2010-12-15 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | ATP site-directed inhibitors of protein kinase CK2: an update. Curr Top Med Chem, 11, 2011
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3PHV
| X-RAY ANALYSIS OF HIV-1 PROTEINASE AT 2.7 ANGSTROMS RESOLUTION CONFIRMS STRUCTURAL HOMOLOGY AMONG RETROVIRAL ENZYMES | Descriptor: | UNLIGANDED HIV-1 PROTEASE | Authors: | Lapatto, R, Blundell, T.L, Hemmings, A, Wilderspin, A, Wood, S.P, Danley, D.E, Geoghegan, K.F, Hawrylik, S.J, Hobart, P.M. | Deposit date: | 1991-11-04 | Release date: | 1992-01-15 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | X-ray analysis of HIV-1 proteinase at 2.7 A resolution confirms structural homology among retroviral enzymes. Nature, 342, 1989
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4LY1
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4LZ1
| X-ray structure of the complex between human thrombin and the TBA deletion mutant lacking thymine 12 nucleobase | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, POTASSIUM ION, ... | Authors: | Pica, A, Russo Krauss, I, Merlino, A, Sica, F. | Deposit date: | 2013-07-31 | Release date: | 2014-01-08 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Dissecting the contribution of thrombin exosite I in the recognition of thrombin binding aptamer. Febs J., 280, 2013
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3QBQ
| Crystal structure of extracellular domains of mouse RANK-RANKL complex | Descriptor: | Tumor necrosis factor ligand superfamily member 11, Tumor necrosis factor receptor superfamily member 11A | Authors: | Ta, H.M, Nguyen, G.T.T, Jin, H.M, Choi, J.K, Park, H, Kim, N.S, Hwang, H.Y, Kim, K.K. | Deposit date: | 2011-01-13 | Release date: | 2011-03-02 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-based development of a receptor activator of nuclear factor-kappaB ligand (RANKL) inhibitor peptide and molecular basis for osteopetrosis Proc.Natl.Acad.Sci.USA, 107, 2010
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4GFO
| TYK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE | Descriptor: | 1,2-ETHANEDIOL, 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide, GLYCEROL, ... | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2012-08-03 | Release date: | 2013-06-19 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Lead identification of novel and selective TYK2 inhibitors. Eur.J.Med.Chem., 67, 2013
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3QEM
| Crystal structure of amino terminal domains of the NMDA receptor subunit GluN1 and GluN2B in complex with Ro 25-6981 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol, Glutamate [NMDA] receptor subunit epsilon-2, ... | Authors: | Karakas, E, Simorowski, N, Furukawa, H. | Deposit date: | 2011-01-20 | Release date: | 2011-06-15 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.003 Å) | Cite: | Subunit arrangement and phenylethanolamine binding in GluN1/GluN2B NMDA receptors. Nature, 475, 2011
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4M3Q
| Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC1917 | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Tyrosine-protein kinase Mer, ... | Authors: | Zhang, W, Zhang, D, Stashko, M.A, DeRyckere, D, Hunter, D, Kireev, D.B, Miley, M, Cummings, C, Lee, M, Norris-Drouin, J, Stewart, W.M, Sather, S, Zhou, Y, Kirkpatrick, G, Machius, M, Janzen, W.P, Earp, H.S, Graham, D.K, Frye, S, Wang, X. | Deposit date: | 2013-08-06 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.718 Å) | Cite: | Pseudo-Cyclization through Intramolecular Hydrogen Bond Enables Discovery of Pyridine Substituted Pyrimidines as New Mer Kinase Inhibitors. J.Med.Chem., 56, 2013
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3QT0
| Revealing a steroid receptor ligand as a unique PPARgamma agonist | Descriptor: | 11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE, Nuclear receptor coactivator 1 peptide, Peroxisome proliferator-activated receptor gamma | Authors: | Rong, H. | Deposit date: | 2011-02-22 | Release date: | 2012-02-29 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.496 Å) | Cite: | Revealing a steroid receptor ligand as a unique PPAR gamma agonist. Cell Res., 22, 2012
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4GB9
| Potent and Highly Selective Benzimidazole Inhibitors of PI3K-delta | Descriptor: | 2-[1-({2-[2-(dimethylamino)-1H-benzimidazol-1-yl]-9-methyl-6-(morpholin-4-yl)-9H-purin-8-yl}methyl)piperidin-4-yl]propan-2-ol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Murray, J.M. | Deposit date: | 2012-07-26 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.438 Å) | Cite: | Potent and highly selective benzimidazole inhibitors of PI3-kinase delta. J.Med.Chem., 55, 2012
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4PFC
| Crystal structure of insulin degrading enzyme complexed with inhibitor | Descriptor: | Insulin-degrading enzyme, ZINC ION, methyl [(2S)-2-(5-{5-[4-({(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl}amino)phenyl]pentyl}-2-fluorophenyl)-3-(quinolin-3-yl)propyl]carbamate | Authors: | Wang, Y, Guo, S. | Deposit date: | 2014-04-28 | Release date: | 2015-06-17 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Dual Exosite-binding Inhibitors of Insulin-degrading Enzyme Challenge Its Role as the Primary Mediator of Insulin Clearance in Vivo. J.Biol.Chem., 290, 2015
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3QI3
| Crystal structure of PDE9A(Q453E) in complex with inhibitor BAY73-6691 | Descriptor: | 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | Authors: | Hou, J, Xu, J, Liu, M, Zhao, R, Lou, H, Ke, H. | Deposit date: | 2011-01-26 | Release date: | 2011-04-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural asymmetry of phosphodiesterase-9, potential protonation of a glutamic Acid, and role of the invariant glutamine. Plos One, 6, 2011
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4G49
| Room temperature X-ray diffraction of cisplatin binding to HEWL in aqueous media after 15 months of crystal storage | Descriptor: | ACETATE ION, CHLORIDE ION, Cisplatin, ... | Authors: | Tanley, S.W.M, Schreurs, A.M.M, Kroon-Batenburg, L.M.J, Helliwell, J.R. | Deposit date: | 2012-07-16 | Release date: | 2012-11-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Room-temperature X-ray diffraction studies of cisplatin and carboplatin binding to His15 of HEWL after prolonged chemical exposure. Acta Crystallogr.,Sect.F, 68, 2012
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4G4H
| 100K X-ray diffraction study of carboplatin binding to HEWL in DMSO media after 13 months of crystal storage | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Lysozyme C, ... | Authors: | Tanley, S.W.M, Schreurs, A.M.M, Kroon-Batenburg, L.M.J, Helliwell, J.R. | Deposit date: | 2012-07-16 | Release date: | 2012-11-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Room-temperature X-ray diffraction studies of cisplatin and carboplatin binding to His15 of HEWL after prolonged chemical exposure. Acta Crystallogr.,Sect.F, 68, 2012
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3Q96
| B-Raf kinase domain in complex with a tetrahydronaphthalene inhibitor | Descriptor: | (2S)-N-[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide, Serine/threonine-protein kinase B-raf | Authors: | Sintchak, M.D, Aertgeerts, K, Yano, J. | Deposit date: | 2011-01-07 | Release date: | 2011-03-23 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Design and optimization of potent and orally bioavailable tetrahydronaphthalene raf inhibitors. J.Med.Chem., 54, 2011
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3Q6N
| Crystal Structure of Human MC-HSP90 in P21 space group | Descriptor: | Heat shock protein HSP 90-alpha, SULFATE ION | Authors: | Lee, C.C, Lin, T.W, Ko, T.P, Wang, A.H.-J. | Deposit date: | 2011-01-03 | Release date: | 2011-06-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | The hexameric structures of human heat shock protein 90 Plos One, 6, 2011
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3QCU
| Crystal structure of the LT3015 antibody Fab fragment in complex with lysophosphatidic acid (14:0) | Descriptor: | (2R)-2-hydroxy-3-(phosphonooxy)propyl tetradecanoate, LT3015 antibody Fab fragment, heavy chain, ... | Authors: | Fleming, J.K, Wojciak, J.M, Campbell, M.-A, Huxford, T. | Deposit date: | 2011-01-17 | Release date: | 2011-03-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.979 Å) | Cite: | Biochemical and structural characterization of lysophosphatidic Acid binding by a humanized monoclonal antibody. J.Mol.Biol., 408, 2011
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4GL5
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4FVT
| Human SIRT3 bound to Ac-ACS peptide and Carba-NAD | Descriptor: | Acetylated ACS2 peptide, CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, GLYCEROL, ... | Authors: | Dai, H. | Deposit date: | 2012-06-29 | Release date: | 2012-08-15 | Last modified: | 2012-09-19 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Synthesis of Carba-NAD and the Structures of Its Ternary Complexes with SIRT3 and SIRT5. J.Org.Chem., 77, 2012
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4FZ7
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4G7G
| Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the VNI derivative (R)-N-(1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide [VNI/VNF (VFV)] | Descriptor: | N-[(1R)-1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, sterol 14-alpha-demethylase | Authors: | Hargrove, T.Y, Wawrzak, Z, Waterman, M.R, Lepesheva, G.I. | Deposit date: | 2012-07-20 | Release date: | 2013-07-24 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | VFV as a New Effective CYP51 Structure-Derived Drug Candidate for Chagas Disease and Visceral Leishmaniasis. J Infect Dis, 212, 2015
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7VFS
| Human N-type voltage gated calcium channel CaV2.2-alpha2/delta1-beta1 complex, apo state | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CHOLESTEROL HEMISUCCINATE, ... | Authors: | Dong, Y, Gao, Y, Wang, Y, Zhao, Y. | Deposit date: | 2021-09-13 | Release date: | 2021-11-03 | Last modified: | 2022-02-16 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Closed-state inactivation and pore-blocker modulation mechanisms of human Ca V 2.2. Cell Rep, 37, 2021
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