2FPV
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![BU of 2fpv by Molmil](/molmil-images/mine/2fpv) | Dual binding mode of a novel series of DHODH inhibitors | Descriptor: | 3-{[(3-FLUORO-3'-METHOXYBIPHENYL-4-YL)AMINO]CARBONYL}THIOPHENE-2-CARBOXYLIC ACID, ACETATE ION, Dihydroorotate dehydrogenase, ... | Authors: | Baumgartner, R, Leban, J. | Deposit date: | 2006-01-17 | Release date: | 2007-01-23 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Dual binding mode of a novel series of DHODH inhibitors. J.Med.Chem., 49, 2006
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2FRW
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![BU of 2frw by Molmil](/molmil-images/mine/2frw) | |
2FPT
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![BU of 2fpt by Molmil](/molmil-images/mine/2fpt) | Dual Binding Mode of a Novel Series of DHODH inhibitors | Descriptor: | 2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID, ACETATE ION, Dihydroorotate dehydrogenase, ... | Authors: | Baumgartner, R, Walloschek, M, Kralik, M, Gotschlich, A, Tasler, S, Leban, J. | Deposit date: | 2006-01-17 | Release date: | 2007-01-23 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Dual binding mode of a novel series of DHODH inhibitors. J.Med.Chem., 49, 2006
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4EY7
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![BU of 4ey7 by Molmil](/molmil-images/mine/4ey7) | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Donepezil | Descriptor: | 1,2-ETHANEDIOL, 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Cheung, J, Rudolph, M, Burshteyn, F, Cassidy, M, Gary, E, Love, J, Height, J, Franklin, M. | Deposit date: | 2012-05-01 | Release date: | 2012-10-17 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3509 Å) | Cite: | Structures of human acetylcholinesterase in complex with pharmacologically important ligands. J.Med.Chem., 55, 2012
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6D5L
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![BU of 6d5l by Molmil](/molmil-images/mine/6d5l) | Ras:SOS:Ras in complex with a small molecule activator | Descriptor: | 6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole, FORMIC ACID, GLYCEROL, ... | Authors: | Phan, J, Hodges, T, Fesik, S.W. | Deposit date: | 2018-04-19 | Release date: | 2018-09-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS. J. Med. Chem., 61, 2018
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2FRY
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![BU of 2fry by Molmil](/molmil-images/mine/2fry) | |
3TOY
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![BU of 3toy by Molmil](/molmil-images/mine/3toy) | CRYSTAL STRUCTURE OF ENOLASE BRADO_4202 (TARGET EFI-501651) FROM Bradyrhizobium sp. ORS278 WITH CALCIUM AND ACETATE BOUND | Descriptor: | ACETATE ION, CALCIUM ION, Mandelate racemase/muconate lactonizing enzyme family protein, ... | Authors: | Patskovsky, Y, Kim, J, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammond, J, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2011-09-06 | Release date: | 2011-09-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | CRYSTAL STRUCTURE OF MANDELATE RACEMASE FROM Bradyrhizobium sp. ORS278 To be Published
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4F1P
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![BU of 4f1p by Molmil](/molmil-images/mine/4f1p) | Crystal Structure of mutant S554D for ArfGAP and ANK repeat domain of ACAP1 | Descriptor: | Arf-GAP with coiled-coil, ANK repeat and PH domain-containing protein 1, SULFATE ION, ... | Authors: | Sun, F, Pang, X, Zhang, K, Ma, J, Zhou, Q. | Deposit date: | 2012-05-07 | Release date: | 2012-07-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Mechanistic insights into regulated cargo binding by ACAP1 protein J.Biol.Chem., 287, 2012
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3TUC
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![BU of 3tuc by Molmil](/molmil-images/mine/3tuc) | Crystal structure of SYK kinase domain with 1-benzyl-N-(5-(6,7-dimethoxyquinolin-4-yloxy)pyridin-2-yl)-2-oxo-1,2-dihydropyridine-3-carboxamide | Descriptor: | 1-benzyl-N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-2-oxo-1,2-dihydropyridine-3-carboxamide, Tyrosine-protein kinase SYK | Authors: | Lovering, F, McDonald, J, Whitlock, G, Glossop, P, Phillips, C, Sabnis, Y, Ryan, M, Fitz, L, Lee, J, Chang, J.S, Han, S, Kurumbail, R, Thorarenson, A. | Deposit date: | 2011-09-16 | Release date: | 2012-08-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of Type-II Inhibitors Using Kinase Structures. Chem.Biol.Drug Des., 80, 2012
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6D5M
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![BU of 6d5m by Molmil](/molmil-images/mine/6d5m) | Ras:SOS:Ras in complex with a small molecule activator | Descriptor: | 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-(piperazin-1-yl)-1H-benzimidazole, GTPase HRas, MAGNESIUM ION, ... | Authors: | Phan, J, Hodges, T, Fesik, S.W. | Deposit date: | 2018-04-19 | Release date: | 2018-09-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.081 Å) | Cite: | Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS. J. Med. Chem., 61, 2018
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3TL9
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![BU of 3tl9 by Molmil](/molmil-images/mine/3tl9) | crystal structure of HIV protease model precursor/Saquinavir complex | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, CHLORIDE ION, GLYCEROL, ... | Authors: | Agniswamy, J, Sayer, J, Weber, I, Louis, J. | Deposit date: | 2011-08-29 | Release date: | 2012-04-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Terminal interface conformations modulate dimer stability prior to amino terminal autoprocessing of HIV-1 protease. Biochemistry, 51, 2012
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3TNE
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![BU of 3tne by Molmil](/molmil-images/mine/3tne) | The crystal structure of protease Sapp1p from Candida parapsilosis in complex with the HIV protease inhibitor ritonavir | Descriptor: | RITONAVIR, Secreted aspartic protease | Authors: | Dostal, J, Brynda, J, Hruskova-Heidingsfeldova, O, Pachl, P, Pichova, I, Rezacova, P. | Deposit date: | 2011-09-01 | Release date: | 2012-03-07 | Last modified: | 2012-12-12 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The crystal structure of protease Sapp1p from Candida parapsilosis in complex with the HIV protease inhibitor ritonavir. J Enzyme Inhib Med Chem, 27, 2012
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2FPY
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![BU of 2fpy by Molmil](/molmil-images/mine/2fpy) | Dual binding mode of a novel series of DHODH inhibitors | Descriptor: | 3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID, ACETATE ION, Dihydroorotate dehydrogenase, ... | Authors: | Baumgartner, R, Leban, J. | Deposit date: | 2006-01-17 | Release date: | 2007-01-23 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Dual binding mode of a novel series of DHODH inhibitors. J.Med.Chem., 49, 2006
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3U1U
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![BU of 3u1u by Molmil](/molmil-images/mine/3u1u) | Crystal structure of RNA polymerase-associated protein RTF1 homolog Plus-3 domain | Descriptor: | GLYCEROL, RNA polymerase-associated protein RTF1 homolog, SULFATE ION, ... | Authors: | Guo, Y, Tempel, W, Bian, C, Wernimont, A.K, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2011-09-30 | Release date: | 2012-04-04 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of RNA polymerase-associated protein RTF1 homolog Plus-3 domain to be published
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2FQI
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![BU of 2fqi by Molmil](/molmil-images/mine/2fqi) | dual binding modes of a novel series of DHODH inhibitors | Descriptor: | 2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC ACID, ACETATE ION, Dihydroorotate dehydrogenase, ... | Authors: | Baumgartner, R, Leban, J. | Deposit date: | 2006-01-18 | Release date: | 2007-01-23 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Dual binding mode of a novel series of DHODH inhibitors. J.Med.Chem., 49, 2006
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3U7S
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![BU of 3u7s by Molmil](/molmil-images/mine/3u7s) | HIV PR drug resistant patient's variant in complex with darunavir | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, BETA-MERCAPTOETHANOL, Pol polyprotein | Authors: | Saskova, K.G, Rezacova, P, Konvalinka, J, Brynda, J, Kozisek, M. | Deposit date: | 2011-10-14 | Release date: | 2012-01-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Molecular characterization of clinical isolates of human immunodeficiency virus resistant to the protease inhibitor darunavir. J.Virol., 83, 2009
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3U6X
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![BU of 3u6x by Molmil](/molmil-images/mine/3u6x) | Phage TP901-1 baseplate tripod | Descriptor: | BPP, BROMIDE ION, ORF48 | Authors: | Veesler, D, Spinelli, S, Mahony, J, Lichiere, J, Blangy, S, Bricogne, G, Legrand, P, Ortiz-Lombardia, M, Campanacci, V.I, van Sinderen, D, Cambillau, C. | Deposit date: | 2011-10-13 | Release date: | 2012-07-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure of the phage TP901-1 1.8 MDa baseplate suggests an alternative host adhesion mechanism. Proc.Natl.Acad.Sci.USA, 109, 2012
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6DXK
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![BU of 6dxk by Molmil](/molmil-images/mine/6dxk) | Glucocorticoid Receptor in complex with Compound 11 | Descriptor: | (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name), Glucocorticoid receptor | Authors: | Rew, Y, Du, X, Eksterowicz, J, Zhou, H, Jahchan, N, Zhu, L, Yan, X, Kawai, H, McGee, L.R, Medina, J.C, Huang, T, Chen, C, Zavorotinskaya, T, Sutimantanapi, D, Waszczuk, J, Jackson, E, Huang, E, Ye, Q, Fantin, V.R, Daqing, S. | Deposit date: | 2018-06-29 | Release date: | 2018-10-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Discovery of a Potent and Selective Steroidal Glucocorticoid Receptor Antagonist (ORIC-101). J. Med. Chem., 61, 2018
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6XEZ
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![BU of 6xez by Molmil](/molmil-images/mine/6xez) | Structure of SARS-CoV-2 replication-transcription complex bound to nsp13 helicase - nsp13(2)-RTC | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, CHAPSO, ... | Authors: | Chen, J, Malone, B, Llewellyn, E.C, Campbell, E.A, Darst, S.A. | Deposit date: | 2020-06-14 | Release date: | 2020-07-29 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Structural Basis for Helicase-Polymerase Coupling in the SARS-CoV-2 Replication-Transcription Complex. Cell, 182, 2020
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4F7G
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![BU of 4f7g by Molmil](/molmil-images/mine/4f7g) | |
2G98
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![BU of 2g98 by Molmil](/molmil-images/mine/2g98) | human gamma-D-crystallin | Descriptor: | Gamma crystallin D | Authors: | Kmoch, S, Brynda, J, Awsav, B, Bezouska, K, Novak, P, Rezacova, P. | Deposit date: | 2006-03-06 | Release date: | 2006-05-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Link between a novel human gamma-D-crystallin allele and a unique cataract phenotype explained by protein crystallography. Hum.Mol.Genet., 12, 2000
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3TPI
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![BU of 3tpi by Molmil](/molmil-images/mine/3tpi) | THE GEOMETRY OF THE REACTIVE SITE AND OF THE PEPTIDE GROUPS IN TRYPSIN, TRYPSINOGEN AND ITS COMPLEXES WITH INHIBITORS | Descriptor: | BOVINE PANCREATIC TRYPSIN INHIBITOR, CALCIUM ION, ISOLEUCINE, ... | Authors: | Huber, R, Bode, W, Deisenhofer, J, Schwager, P. | Deposit date: | 1982-09-27 | Release date: | 1983-01-18 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The Geometry of the Reactive Site and of the Peptide Groups in Trypsin, Trypsinogen and its Complexes with Inhibitors Acta Crystallogr.,Sect.B, 39, 1983
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3UDN
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![BU of 3udn by Molmil](/molmil-images/mine/3udn) | Crystal Structure of BACE with Compound 9 | Descriptor: | 1,2-ETHANEDIOL, 4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (2.193 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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3UDY
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![BU of 3udy by Molmil](/molmil-images/mine/3udy) | Crystal Structure of BACE with Compound 11 | Descriptor: | 1,2-ETHANEDIOL, 3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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3UDK
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![BU of 3udk by Molmil](/molmil-images/mine/3udk) | Crystal Structure of BACE with Compound 6 | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 1, DI(HYDROXYETHYL)ETHER, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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