3TFL
| LytR-Cps2a-Psr family protein with bound octaprenyl pyrophosphate lipid | Descriptor: | (2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl trihydrogen diphosphate, 1,2-ETHANEDIOL, CPS2A, ... | Authors: | Kawai, Y, Marles-Wright, J, Cleverley, R.M, Emmins, R, Ishikawa, S, Kuwano, M, Heinz, N, Khai Bui, N, Hoyland, C.N, Ogasawara, N, Lewis, R.J, Vollmer, W, Daniel, R.A, Errington, J. | Deposit date: | 2011-08-16 | Release date: | 2011-10-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | A widespread family of bacterial cell wall assembly proteins. Embo J., 30, 2011
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3TEP
| LytR-CPS2a-Psr family protein with bound octaprenyl pyrophosphate lipid and magnesium ion | Descriptor: | (2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl trihydrogen diphosphate, 1,2-ETHANEDIOL, CPS2A, ... | Authors: | Kawai, Y, Marles-Wright, J, Cleverley, R.M, Emmins, R, Ishikawa, S, Kuwano, M, Heinz, N, Khai Bui, N, Hoyland, C.N, Ogasawara, N, Lewis, R.J, Vollmer, W, Daniel, R.A, Errington, J. | Deposit date: | 2011-08-15 | Release date: | 2011-10-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | A widespread family of bacterial cell wall assembly proteins. Embo J., 30, 2011
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3TEL
| LytR-CPS2A-Psr family protein with bound octaprenyl pyrophosphate lipid and manganese ion | Descriptor: | (2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl trihydrogen diphosphate, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Kawai, Y, Marles-Wright, J, Cleverley, R.M, Emmins, R, Ishikawa, S, Kuwano, M, Heinz, N, Khai Bui, N, Hoyland, C.N, Ogasawara, N, Lewis, R.J, Vollmer, W, Daniel, R.A, Errington, J. | Deposit date: | 2011-08-15 | Release date: | 2011-10-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A widespread family of bacterial cell wall assembly proteins. Embo J., 30, 2011
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6C2N
| Crystal structure of HCV NS3/4A double mutant variant Y56H/D168A in complex with danoprevir | Descriptor: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate, NS4A COFACTOR-NS3 PROTEIN CHIMERA, SULFATE ION, ... | Authors: | Matthew, A.N, Schiffer, C.A. | Deposit date: | 2018-01-08 | Release date: | 2019-01-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.802 Å) | Cite: | Clinical signature variant of HCV NS3/4A protease uses a novel mechanism to confer resistance To Be Published
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3TIU
| Crystal structure of SARS coronavirus main protease complexed with an alpha,beta-unsaturated ethyl ester inhibitor SG82 | Descriptor: | DIMETHYL SULFOXIDE, ETHYL (5S,8S,11R)-8-BENZYL-5-(3-TERT-BUTOXY-3-OXOPROPYL)-3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1-PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE, SARS coronavirus main protease | Authors: | Zhu, L, Hilgenfeld, R. | Deposit date: | 2011-08-22 | Release date: | 2012-08-22 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Crystal structures of SARS-Cov main protease complexed with a series of peptidic unsaturated esters To be Published
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1VBA
| POLIOVIRUS (TYPE 3, SABIN STRAIN) (P3/SABIN, P3/LEON/12A(1)B) COMPLEXED WITH R78206 | Descriptor: | (METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETATE, MYRISTIC ACID, POLIOVIRUS TYPE 3 | Authors: | Grant, R.A, Hiremath, C.N, Filman, D.J, Syed, R, Andries, K, Hogle, J.M. | Deposit date: | 1996-01-02 | Release date: | 1996-07-11 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structures of poliovirus complexes with anti-viral drugs: implications for viral stability and drug design. Curr.Biol., 4, 1994
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4FW8
| Crystal structure of FABG4 complexed with Coenzyme NADH | Descriptor: | (2S,5R,8R,11S,14S,17S,21R)-5,8,11,14,17-PENTAMETHYL-4,7,10,13,16,19-HEXAOXADOCOSANE-2,21-DIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 3-oxoacyl-(Acyl-carrier-protein) reductase | Authors: | Dutta, D, Bhattacharyya, S, Das, A.K. | Deposit date: | 2012-06-30 | Release date: | 2012-11-28 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Crystal structure of hexanoyl-CoA bound to beta-ketoacyl reductase FabG4 of Mycobacterium tuberculosis Biochem.J., 450, 2013
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7K2W
| Crystal structure of CTX-M-14 E166A/K234R Beta-lactamase in complex with hydrolyzed cefotaxime | Descriptor: | Beta-lactamase, CEFOTAXIME, C3' cleaved, ... | Authors: | Lu, S, Palzkill, T, Sankaran, B, Hu, L, Soeung, V, Prasad, B.V.V. | Deposit date: | 2020-09-09 | Release date: | 2020-11-04 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | A drug-resistant beta-lactamase variant changes the conformation of its active-site proton shuttle to alter substrate specificity and inhibitor potency. J.Biol.Chem., 295, 2020
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6C7S
| Structure of Rifampicin Monooxygenase with Product Bound | Descriptor: | (1E,3S,4R,5S,6R,7R,8R,9S,10S,11E,13E)-15-amino-1-{[(2S)-5,7-dihydroxy-2,4-dimethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,6,9-trioxo-1,2,6,9-tetrahydronaphtho[2,1-b]furan-2-yl]oxy}-7,9-dihydroxy-3-methoxy-4,6,8,10,14-pentamethyl-15-oxopentadeca-1,11,13-trien-5-yl acetate, 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Liu, L.-K, Tanner, J.J. | Deposit date: | 2018-01-23 | Release date: | 2018-04-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Evidence for Rifampicin Monooxygenase Inactivating Rifampicin by Cleaving Its Ansa-Bridge. Biochemistry, 57, 2018
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7K2Y
| Crystal structure of CTX-M-14 E166A/K234R Beta-lactamase in complex with hydrolyzed ampicillin | Descriptor: | (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Beta-lactamase | Authors: | Lu, S, Palzkill, T, Sankaran, B, Hu, L, Soeung, V, Prasad, B.V.V. | Deposit date: | 2020-09-09 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | A drug-resistant beta-lactamase variant changes the conformation of its active-site proton shuttle to alter substrate specificity and inhibitor potency. J.Biol.Chem., 295, 2020
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1VBB
| POLIOVIRUS (TYPE 3, SABIN STRAIN) (P3/SABIN, P3/LEON/12A(1)B) COMPLEXED WITH R80633 | Descriptor: | (METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETATE, MYRISTIC ACID, POLIOVIRUS TYPE 3 | Authors: | Grant, R.A, Hiremath, C.N, Filman, D.J, Syed, R, Andries, K, Hogle, J.M. | Deposit date: | 1996-01-02 | Release date: | 1996-07-11 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structures of poliovirus complexes with anti-viral drugs: implications for viral stability and drug design. Curr.Biol., 4, 1994
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6BTI
| Crystal structure of human cellular retinol binding protein 2 (CRBP2) in complex with N-arachidonoylethanolamine (AEA) | Descriptor: | (5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide, DI(HYDROXYETHYL)ETHER, Retinol-binding protein 2 | Authors: | Silvaroli, J.A, Blaner, W.S, Lodowski, D.T, Golczak, M. | Deposit date: | 2017-12-06 | Release date: | 2018-12-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Retinol-binding protein 2 (RBP2) binds monoacylglycerols and modulates gut endocrine signaling and body weight. Sci Adv, 6, 2020
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1VBD
| POLIOVIRUS (TYPE 1, MAHONEY STRAIN) COMPLEXED WITH R78206 | Descriptor: | (METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETATE, MYRISTIC ACID, POLIOVIRUS TYPE 1 MAHONEY | Authors: | Grant, R.A, Hiremath, C.N, Filman, D.J, Syed, R, Andries, K, Hogle, J.M. | Deposit date: | 1996-01-02 | Release date: | 1996-07-11 | Last modified: | 2023-04-19 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structures of poliovirus complexes with anti-viral drugs: implications for viral stability and drug design. Curr.Biol., 4, 1994
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1VBE
| POLIOVIRUS (TYPE 3, SABIN STRAIN, MUTANT 242-H2) COMPLEXED WITH R78206 | Descriptor: | (METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETATE, MYRISTIC ACID, POLIOVIRUS TYPE 3 | Authors: | Grant, R.A, Hiremath, C.N, Filman, D.J, Syed, R, Andries, K, Hogle, J.M. | Deposit date: | 1996-01-02 | Release date: | 1996-07-11 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structures of poliovirus complexes with anti-viral drugs: implications for viral stability and drug design. Curr.Biol., 4, 1994
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7JZ5
| Cellular retinol-binding protein 2 (CRBP2) in complex with 1-arachodonoyl-1-thio-glycerol | Descriptor: | Retinol-binding protein 2, S-[(2R)-2,3-dihydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate | Authors: | Silvaroli, J.A, Banarjee, S, Golczak, M. | Deposit date: | 2020-09-01 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.567 Å) | Cite: | Molecular basis for the interaction of cellular retinol binding protein 2 (CRBP2) with nonretinoid ligands. J.Lipid Res., 62, 2021
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7JVG
| Cellular retinol-binding protein 2 (CRBP2) in complex with 1-arachidonoylglycerol | Descriptor: | (2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, Retinol-binding protein 2 | Authors: | Silvaroli, J.A, Golczak, M. | Deposit date: | 2020-08-21 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Molecular basis for the interaction of cellular retinol binding protein 2 (CRBP2) with nonretinoid ligands. J.Lipid Res., 62, 2021
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7JVY
| Cellular retinol-binding protein 2 (CRBP2) in complex with 2-arachidonylglyceryl ether | Descriptor: | 2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-yl]oxy}propane-1,3-diol, Retinol-binding protein 2 | Authors: | Silvaroli, J.A, Banarjee, S, Golczak, M. | Deposit date: | 2020-08-24 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Molecular basis for the interaction of cellular retinol binding protein 2 (CRBP2) with nonretinoid ligands. J.Lipid Res., 62, 2021
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5B35
| Serial Femtosecond Crystallography (SFX) of Ground State Bacteriorhodopsin Crystallized from Bicelles Determined Using 7-keV X-ray Free Electron Laser (XFEL) at SACLA | Descriptor: | (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol, Bacteriorhodopsin, DECANE, ... | Authors: | Mizohata, E, Nakane, T, Suzuki, M. | Deposit date: | 2016-02-10 | Release date: | 2016-11-09 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Membrane protein structure determination by SAD, SIR, or SIRAS phasing in serial femtosecond crystallography using an iododetergent Proc.Natl.Acad.Sci.USA, 113, 2016
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3QTF
| Design and SAR of macrocyclic Hsp90 inhibitors with increased metabolic stability and potent cell-proliferation activity | Descriptor: | (6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide, DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha | Authors: | Zapf, C.W, Bloom, J.D, McBean, J.L, Dushin, R.G, Nittoli, T, Ingalls, C, Sutherland, A.G, Sonye, J.P, Eid, C.N, Golas, J, Liu, H, Boschelli, F, Hu, Y, Vogan, E.M, Levin, J.I. | Deposit date: | 2011-02-22 | Release date: | 2011-04-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.5703 Å) | Cite: | Design and SAR of macrocyclic Hsp90 inhibitors with increased metabolic stability and potent cell-proliferation activity. Bioorg.Med.Chem.Lett., 21, 2011
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1GGM
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4QDF
| Crystal structure of apo KshA5 and KshA1 in complex with 1,4-30Q-CoA from R. rhodochrous | Descriptor: | 3-ketosteroid 9alpha-hydroxylase oxygenase, FE (II) ION, FE2/S2 (INORGANIC) CLUSTER, ... | Authors: | Penfield, J, Worrall, L.J, Strynadka, N.C, Eltis, L.D. | Deposit date: | 2014-05-13 | Release date: | 2014-07-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Substrate specificities and conformational flexibility of 3-ketosteroid 9 alpha-hydroxylases. J.Biol.Chem., 289, 2014
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1VBC
| POLIOVIRUS (TYPE 3, SABIN STRAIN) (P3/SABIN, P3/LEON/12A(1)B) COMPLEXED WITH R77975 | Descriptor: | (METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETATE, MYRISTIC ACID, POLIOVIRUS TYPE 3 | Authors: | Grant, R.A, Hiremath, C.N, Filman, D.J, Syed, R, Andries, K, Hogle, J.M. | Deposit date: | 1996-01-02 | Release date: | 1996-07-11 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structures of poliovirus complexes with anti-viral drugs: implications for viral stability and drug design. Curr.Biol., 4, 1994
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3TNS
| Crystal structure of SARS coronavirus main protease complexed with an alpha, beta-unsaturated ethyl ester inhibitor SG83 | Descriptor: | ETHYL (5S,8S,11R)-8-BENZYL-5-(2-TERT-BUTOXY-2-OXOETHYL)-3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1-PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE, SARS coronavirus main protease | Authors: | Zhu, L, Hilgenfeld, R. | Deposit date: | 2011-09-01 | Release date: | 2012-09-05 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Crystal structures of SARS-Cov main protease complexed with a series of peptidic unsaturated esters To be Published
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1WOZ
| Crystal structure of uncharacterized protein ST1454 from Sulfolobus tokodaii | Descriptor: | (20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-HEXAOXAHENICOSANE-1,20-DIOL, 177aa long conserved hypothetical protein (ST1454) | Authors: | Sasaki, T, Tanaka, Y, Yasutake, Y, Yao, M, Tanaka, I, Tsumoto, K, Kumagai, I. | Deposit date: | 2004-08-27 | Release date: | 2005-10-04 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Crystal structure of the uncharacterized protein ST1454 from Sulfolobus tokodaii. To be Published
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1J4M
| Minimized average structure of the 14-residue peptide RG-KWTY-NG-ITYE-GR (MBH12) | Descriptor: | MBH12 | Authors: | Pastor, M.T, Lopez de la Paz, M, Lacroix, E, Serrano, L, Perez-Paya, E. | Deposit date: | 2001-10-10 | Release date: | 2001-10-17 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | Combinatorial approaches: a new tool to search for highly structured beta-hairpin peptides. Proc.Natl.Acad.Sci.USA, 99, 2002
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