3U8W
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![BU of 3u8w by Molmil](/molmil-images/mine/3u8w) | Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Triazolopyridazinone inhibitor | Descriptor: | 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydro[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide, Mitogen-activated protein kinase 14 | Authors: | Mohr, C, Jordan, S. | Deposit date: | 2011-10-17 | Release date: | 2012-08-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Identification of triazolopyridazinones as potent p38alpha inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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4WQJ
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4V62
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![BU of 4v62 by Molmil](/molmil-images/mine/4v62) | Crystal Structure of cyanobacterial Photosystem II | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Guskov, A, Gabdulkhakov, A, Kern, J, Broser, M, Zouni, A, Saenger, W. | Deposit date: | 2008-01-17 | Release date: | 2014-07-09 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Cyanobacterial photosystem II at 2.9-A resolution and the role of quinones, lipids, channels and chloride Nat.Struct.Mol.Biol., 16, 2009
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4MT9
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![BU of 4mt9 by Molmil](/molmil-images/mine/4mt9) | Co-crystal structure of tankyrase 1 with compound 49 | Descriptor: | N-[trans-4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide, Tankyrase-1, ZINC ION | Authors: | Huang, X. | Deposit date: | 2013-09-19 | Release date: | 2013-12-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Development of novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors. J.Med.Chem., 56, 2013
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6QTS
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3TWU
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4BU3
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![BU of 4bu3 by Molmil](/molmil-images/mine/4bu3) | Crystal structure of human tankyrase 2 in complex with 2-phenyl-3,4- dihydroquinazolin-4-one | Descriptor: | 2-phenyl-3H-quinazolin-4-one, GLYCEROL, SULFATE ION, ... | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | Deposit date: | 2013-06-20 | Release date: | 2013-10-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors. Chemmedchem, 8, 2013
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4CC9
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![BU of 4cc9 by Molmil](/molmil-images/mine/4cc9) | Crystal structure of human SAMHD1 (amino acid residues 582-626) bound to Vpx isolated from sooty mangabey and human DCAF1 (amino acid residues 1058-1396) | Descriptor: | DEOXYNUCLEOSIDE TRIPHOSPHATE TRIPHOSPHOHYDROLASE SAMHD1, PROTEIN VPRBP, PROTEIN VPX, ... | Authors: | Schwefel, D, Groom, H.C.T, Boucherit, V.C, Christodoulou, E, Walker, P.A, Stoye, J.P, Bishop, K.N, Taylor, I.A. | Deposit date: | 2013-10-19 | Release date: | 2013-12-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.473 Å) | Cite: | Structural Basis of Lentiviral Subversion of a Cellular Protein Degradation Pathway. Nature, 505, 2014
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5Z2C
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![BU of 5z2c by Molmil](/molmil-images/mine/5z2c) | Crystal structure of ALPK-1 N-terminal domain in complex with ADP-heptose | Descriptor: | Alpha-protein kinase 1, [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate | Authors: | Ding, J, She, Y, Shao, F. | Deposit date: | 2018-01-02 | Release date: | 2018-08-22 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.594 Å) | Cite: | Alpha-kinase 1 is a cytosolic innate immune receptor for bacterial ADP-heptose. Nature, 561, 2018
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5NVH
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![BU of 5nvh by Molmil](/molmil-images/mine/5nvh) | Crystal structure of TNKS2 in complex with 2-[4-(piperidin-1-yl)phenyl]-3,4-dihydroquinazolin-4-one | Descriptor: | 2-(4-piperidin-1-ylphenyl)-3~{H}-quinazolin-4-one, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Nkizinkiko, Y, Haikarainen, T, Lehtio, L. | Deposit date: | 2017-05-04 | Release date: | 2018-03-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | 2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors. Sci Rep, 8, 2018
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6KRO
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![BU of 6kro by Molmil](/molmil-images/mine/6kro) | Tankyrase-2 in complex with RK-582 | Descriptor: | 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluoranyl-1-methyl-1'-(8-methyl-4-oxidanylidene-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one, GLYCEROL, PHOSPHATE ION, ... | Authors: | Niwa, H, Shirai, F, Sato, S, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | Deposit date: | 2019-08-22 | Release date: | 2020-04-01 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design and Discovery of an Orally Efficacious Spiroindolinone-Based Tankyrase Inhibitor for the Treatment of Colon Cancer. J.Med.Chem., 63, 2020
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4X4U
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4N4V
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4MPA
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![BU of 4mpa by Molmil](/molmil-images/mine/4mpa) | Crystal structure of NHERF1-CXCR2 signaling complex in P21 space group | Descriptor: | ACETIC ACID, CHLORIDE ION, Na(+)/H(+) exchange regulatory cofactor NHE-RF1, ... | Authors: | Jiang, Y, Lu, G, Wu, Y, Brunzelle, J, Sirinupong, N, Li, C, Yang, Z. | Deposit date: | 2013-09-12 | Release date: | 2014-01-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.097 Å) | Cite: | New Conformational State of NHERF1-CXCR2 Signaling Complex Captured by Crystal Lattice Trapping. Plos One, 8, 2013
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4WZJ
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![BU of 4wzj by Molmil](/molmil-images/mine/4wzj) | Spliceosomal U4 snRNP core domain | Descriptor: | Small nuclear ribonucleoprotein E, Small nuclear ribonucleoprotein F, Small nuclear ribonucleoprotein G, ... | Authors: | Leung, A.K.W, Nagai, K, Li, J. | Deposit date: | 2014-11-19 | Release date: | 2015-01-14 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Structure of the spliceosomal U4 snRNP core domain and its implication for snRNP biogenesis. Nature, 473, 2011
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4X28
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![BU of 4x28 by Molmil](/molmil-images/mine/4x28) | Crystal structure of the ChsE4-ChsE5 complex from Mycobacterium tuberculosis | Descriptor: | Acyl-CoA dehydrogenase, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE | Authors: | Guja, K.E, Yang, M, Sampson, N, Garcia-Diaz, M. | Deposit date: | 2014-11-26 | Release date: | 2015-02-18 | Last modified: | 2019-12-18 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Unraveling Cholesterol Catabolism in Mycobacterium tuberculosis: ChsE4-ChsE5 alpha 2 beta 2 Acyl-CoA Dehydrogenase Initiates beta-Oxidation of 3-Oxo-cholest-4-en-26-oyl CoA. Acs Infect Dis., 1, 2015
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4X6A
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![BU of 4x6a by Molmil](/molmil-images/mine/4x6a) | Crystal structure of yeast RNA polymerase II encountering oxidative Cyclopurine DNA lesions | Descriptor: | DNA-directed RNA polymerase II subunit RPB1, DNA-directed RNA polymerase II subunit RPB11, DNA-directed RNA polymerase II subunit RPB2, ... | Authors: | Wang, L, Chong, J, Wang, D. | Deposit date: | 2014-12-07 | Release date: | 2015-02-04 | Last modified: | 2019-12-25 | Method: | X-RAY DIFFRACTION (3.96 Å) | Cite: | Mechanism of RNA polymerase II bypass of oxidative cyclopurine DNA lesions. Proc.Natl.Acad.Sci.USA, 112, 2015
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5NUT
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![BU of 5nut by Molmil](/molmil-images/mine/5nut) | Crystal structure of TNKS2 in complex with 2-[4-(propan-2-yloxy)phenyl]-3,4-dihydroquinazolin-4-one | Descriptor: | 2-(4-propan-2-yloxyphenyl)-3~{H}-quinazolin-4-one, GLYCEROL, SULFATE ION, ... | Authors: | Nkizinkiko, Y, Haikarainen, T, Lehtio, L. | Deposit date: | 2017-05-02 | Release date: | 2018-03-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | 2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors. Sci Rep, 8, 2018
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5NSX
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![BU of 5nsx by Molmil](/molmil-images/mine/5nsx) | Crystal structure of TNKS2 in complex with 2-(1H-indazol-5-yl)-3,4-dihydroquinazolin-4-one | Descriptor: | 2-(2~{H}-indazol-5-yl)-3~{H}-quinazolin-4-one, GLYCEROL, SULFATE ION, ... | Authors: | Nkizinkiko, Y, Haikarainen, T, Lehtio, L. | Deposit date: | 2017-04-27 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors. Sci Rep, 8, 2018
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5NT4
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![BU of 5nt4 by Molmil](/molmil-images/mine/5nt4) | Crystal structure of TNKS2 in complex with 2-[4-(morpholin-4-yl)phenyl]-3,4-dihydroquinazolin-4-one | Descriptor: | 2-[4-morpholin-4-yl]-3,4-dihydroquinazolin-4-one, GLYCEROL, SULFATE ION, ... | Authors: | Nkizinkiko, Y, Haikarainen, T, Lehtio, L. | Deposit date: | 2017-04-27 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors. Sci Rep, 8, 2018
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6QYH
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![BU of 6qyh by Molmil](/molmil-images/mine/6qyh) | Structure of Apo HPAB from E.coli | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-hydroxyphenylacetate 3-monooxygenase oxygenase component, CALCIUM ION, ... | Authors: | Pecqueur, L, Lombard, M, Deng, Y, Fontecave, M. | Deposit date: | 2019-03-09 | Release date: | 2019-06-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structural and Functional Characterization of 4-Hydroxyphenylacetate 3-Hydroxylase from Escherichia coli. Chembiochem, 21, 2020
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6KR6
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![BU of 6kr6 by Molmil](/molmil-images/mine/6kr6) | Crystal structure of Drosophila Piwi | Descriptor: | MERCURY (II) ION, Protein piwi, ZINC ION, ... | Authors: | Yamaguchi, S, Oe, A, Yamashita, K, Hirano, S, Mastumoto, N, Ishitani, R, Nishimasu, H, Nureki, O. | Deposit date: | 2019-08-21 | Release date: | 2020-02-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structure of Drosophila Piwi. Nat Commun, 11, 2020
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4WNC
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![BU of 4wnc by Molmil](/molmil-images/mine/4wnc) | Crystal structure of human wild-type GAPDH at 1.99 angstroms resolution | Descriptor: | ACETATE ION, Glyceraldehyde-3-phosphate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Garcin, E.D. | Deposit date: | 2014-10-11 | Release date: | 2014-12-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | A Dimer Interface Mutation in Glyceraldehyde-3-Phosphate Dehydrogenase Regulates Its Binding to AU-rich RNA. J.Biol.Chem., 290, 2015
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4WPN
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![BU of 4wpn by Molmil](/molmil-images/mine/4wpn) | Structure of human ALDH1A1 with inhibitor CM053 | Descriptor: | 1-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}piperidine-4-carboxamide, CHLORIDE ION, Retinal dehydrogenase 1, ... | Authors: | Morgan, C.A, Hurley, T.D. | Deposit date: | 2014-10-20 | Release date: | 2015-02-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Characterization of Two Distinct Structural Classes of Selective Aldehyde Dehydrogenase 1A1 Inhibitors. J.Med.Chem., 58, 2015
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2UYI
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![BU of 2uyi by Molmil](/molmil-images/mine/2uyi) | Crystal structure of KSP in complex with ADP and thiophene containing inhibitor 33 | Descriptor: | (5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE, ADENOSINE-5'-DIPHOSPHATE, KINESIN-LIKE PROTEIN KIF11, ... | Authors: | Lee, T.T. | Deposit date: | 2007-04-07 | Release date: | 2007-05-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Synthesis and Sar of Thiophene Containing Kinesin Spindle Protein (Ksp) Inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
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