5QGR
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000022a | Descriptor: | 5-(pyridin-2-yl)thiophene-2-carbothioamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
|
|
5QH5
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000224a | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, N-(1,2-oxazol-3-yl)-2-phenylacetamide, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
|
|
5QHL
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FMOPL000551a | Descriptor: | 1,2-ETHANEDIOL, IODIDE ION, Protein FAM83B, ... | Authors: | Pinkas, D.M, Bufton, J.C, Fox, A.E, Talon, R, Krojer, T, Douangamath, A, Collins, P, Zhang, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bullock, A.N. | Deposit date: | 2018-05-18 | Release date: | 2018-12-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
|
|
5QHB
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with RK4-332 | Descriptor: | 1-(4'-methyl[1,1'-biphenyl]-2-yl)pyrrolidin-2-one, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
|
|
5QHR
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FMOPL000635a | Descriptor: | 1,2-ETHANEDIOL, N-(3-fluorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine, Protein FAM83B | Authors: | Pinkas, D.M, Bufton, J.C, Fox, A.E, Talon, R, Krojer, T, Douangamath, A, Collins, P, Zhang, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bullock, A.N. | Deposit date: | 2018-05-18 | Release date: | 2018-12-19 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
|
|
1I5V
| SOLUTION STRUCTURE OF 2-(PYRIDO[1,2-E]PURIN-4-YL)AMINO-ETHANOL INTERCALATED IN THE DNA DUPLEX D(CGATCG)2 | Descriptor: | 2-(PYRIDO[1,2-E]PURIN-4-YL)AMINO-ETHANOL, 5'-D(*CP*GP*AP*TP*CP*G)-3' | Authors: | Favier, A, Blackledge, M, Simorre, J.P, Marion, D, Debousy, J.C. | Deposit date: | 2001-03-01 | Release date: | 2001-03-14 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution structure of 2-(pyrido[1,2-e]purin-4-yl)amino-ethanol intercalated in the DNA duplex d(CGATCG)2. Biochemistry, 40, 2001
|
|
1SIG
| |
2WHP
| Crystal structure of acetylcholinesterase, phosphonylated by sarin and in complex with HI-6 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM, ACETYLCHOLINESTERASE, ... | Authors: | Ekstrom, F, Hornberg, A, Artursson, E, Hammarstrom, L.G, Schneider, G, Pang, Y.P. | Deposit date: | 2009-05-06 | Release date: | 2009-06-30 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of Hi-6Sarin-Acetylcholinesterase Determined by X-Ray Crystallography and Molecular Dynamics Simulation: Reactivator Mechanism and Design. Plos One, 4, 2009
|
|
4FXI
| |
3GIC
| Structure of thrombin mutant delta(146-149e) in the free form | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Thrombin heavy chain, Thrombin light chain | Authors: | Bah, A, Carrell, C.J, Chen, Z, Gandhi, P.S, Di Cera, E. | Deposit date: | 2009-03-05 | Release date: | 2009-06-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Stabilization of the E* form turns thrombin into an anticoagulant. J.Biol.Chem., 284, 2009
|
|
4FXH
| |
2YKT
| Crystal structure of the I-BAR domain of IRSp53 (BAIAP2) in complex with an EHEC derived Tir peptide | Descriptor: | BRAIN-SPECIFIC ANGIOGENESIS INHIBITOR 1-ASSOCIATED PROTEIN 2, SULFATE ION, TRANSLOCATED INTIMIN RECEPTOR PROTEIN | Authors: | de Groot, J.C, Schlueter, K, Carius, Y, Quedenau, C, Vingadassalom, D, Faix, J, Weiss, S.M, Reichelt, J, Standfuss-Gabisch, C, Lesser, C.F, Leong, J.M, Heinz, D.W, Buessow, K, Stradal, T.E.B. | Deposit date: | 2011-05-30 | Release date: | 2011-09-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Structural Basis for Complex Formation between Human Irsp53 and the Translocated Intimin Receptor Tir of Enterohemorrhagic E. Coli. Structure, 19, 2011
|
|
4GQO
| 2.1 Angstrom resolution crystal structure of uncharacterized protein lmo0859 from Listeria monocytogenes EGD-e | Descriptor: | Lmo0859 protein, TRIETHYLENE GLYCOL | Authors: | Halavaty, A.S, Filippova, E.V, Minasov, G, Dubrovska, I, Winsor, J, Shuvalova, L, Peterson, S.N, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2012-08-23 | Release date: | 2012-09-19 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 2.1 Angstrom resolution crystal structure of uncharacterized protein lmo0859 from Listeria monocytogenes EGD-e To be Published
|
|
2WHR
| Crystal structure of acetylcholinesterase in complex with K027 | Descriptor: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | Authors: | Ekstrom, F, Hornberg, A, Artursson, E, Hammarstrom, L.-G, Schneider, G, Pang, Y.-P. | Deposit date: | 2009-05-06 | Release date: | 2009-05-26 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.545 Å) | Cite: | Structure of Hi-6Sarin-Acetylcholinesterase Determined by X-Ray Crystallography and Molecular Dynamics Simulation: Reactivator Mechanism and Design. Plos One, 4, 2009
|
|
2GUI
| Structure and Function of Cyclized Versions of the Proofreading Exonuclease Subunit of E. coli DNA Polymerase III | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, DNA polymerase III epsilon subunit, ... | Authors: | Park, A.Y, Carr, P.D, Ollis, D.L, Dixon, N.E. | Deposit date: | 2006-04-30 | Release date: | 2007-03-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure and Function of Cyclized Versions of the Proofreading Exonuclease Subunit E. coli DNA Polymerase III To be Published
|
|
4HJS
| |
4HN4
| Tryptophan synthase in complex with alpha aminoacrylate E(A-A) form and the F9 inhibitor in the alpha site | Descriptor: | 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, BICINE, ... | Authors: | Hilario, E, Niks, D, Dunn, M.F, Mueller, L.J, Fan, L. | Deposit date: | 2012-10-18 | Release date: | 2013-12-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Allostery and substrate channeling in the tryptophan synthase bienzyme complex: evidence for two subunit conformations and four quaternary states. Biochemistry, 52, 2013
|
|
3C0U
| Crystal structure of E.coli yaeQ protein | Descriptor: | CHLORIDE ION, SULFATE ION, Uncharacterized protein yaeQ | Authors: | Chang, C, Evdokimova, E, Kudritska, M, Savchenko, A, Edwards, A.M, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2008-01-21 | Release date: | 2008-01-29 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of E.coli yaeQ protein. To be Published
|
|
3GLZ
| Human Transthyretin (TTR) complexed with(E)-3-(2-(trifluoromethyl)benzylideneaminooxy)propanoic acid (inhibitor 11) | Descriptor: | 3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid, Transthyretin | Authors: | Mohamedmohaideen, N.N, Palaninathan, S.K, Orlandini, E, Sacchettini, J.C. | Deposit date: | 2009-03-12 | Release date: | 2009-07-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Novel transthyretin amyloid fibril formation inhibitors: synthesis, biological evaluation, and X-ray structural analysis Plos One, 4, 2009
|
|
2WYG
| Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs | Descriptor: | (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1R)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN | Authors: | Kleanthous, S, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chaudry, L, Chan, C, Clarte, M, Convery, M.A, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Pateman, A.J, Patikis, A, Pinto, I.L, Pollard, D.R, Roethka, T.J, Senger, S, Shah, G.P, Stelman, G.J, Toomey, J.R, Watson, N.S, Whittaker, C, Zhou, P, Young, R.J. | Deposit date: | 2009-11-16 | Release date: | 2010-12-01 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs Bioorg.Med.Chem.Lett., 20, 2010
|
|
1RC6
| Crystal structure of protein Ylba from E. coli, Pfam DUF861 | Descriptor: | Hypothetical protein ylbA | Authors: | Fedorov, A.A, Fedorov, E.V, Thirumuruhan, R, Ramagopal, U.A, Almo, S.C, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2003-11-03 | Release date: | 2003-11-18 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of Ylba, hypothetical protein from E.Coli To be Published
|
|
2WYJ
| Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs | Descriptor: | (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1S)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN | Authors: | Kleanthous, S, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chaudry, L, Chan, C, Clarte, M, Convery, M.A, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Pateman, A.J, Patikis, A, Pinto, I.L, Pollard, D.R, Roethka, T.J, Senger, S, Shah, G.P, Stelman, G.J, Toomey, J.R, Watson, N.S, Whittaker, C, Zhou, P, Young, R.J. | Deposit date: | 2009-11-16 | Release date: | 2010-12-01 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs Bioorg.Med.Chem.Lett., 20, 2010
|
|
3Q4K
| Structure of a small peptide ligand bound to E.coli DNA sliding clamp | Descriptor: | DNA polymerase III subunit beta, peptide ligand | Authors: | Wolff, P, Olieric, V, Briand, J.P, Chaloin, O, Dejaegere, A, Dumas, P, Ennifar, E, Guichard, G, Wagner, J, Burnouf, D. | Deposit date: | 2010-12-23 | Release date: | 2011-12-28 | Last modified: | 2013-03-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-based design of short peptide ligands binding onto the E. coli processivity ring. J.Med.Chem., 54, 2011
|
|
3CYZ
| Dimeric crystal structure of a pheromone binding protein from Apis mellifera in complex with 9-keto-2(E)-decenoic acid at pH 7.0 | Descriptor: | (2Z)-9-oxodec-2-enoic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Pesenti, M.E, Spinelli, S, Bezirard, V, Briand, L, Pernollet, J.C, Tegoni, M, Cambillau, C. | Deposit date: | 2008-04-27 | Release date: | 2009-04-28 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Queen bee pheromone binding protein pH-induced domain swapping favors pheromone release J.Mol.Biol., 390, 2009
|
|
4JYI
| Crystal structure of RARbeta LBD in complex with selective partial agonist BMS641 [3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)ethenyl]benzoic acid] | Descriptor: | 3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)ethenyl]benzoic acid, CITRATE ANION, Nuclear receptor coactivator 1, ... | Authors: | Nadendla, E.K, Teyssier, C, Germain, P, Delfosse, V, Bourguet, W. | Deposit date: | 2013-03-29 | Release date: | 2014-03-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | An Unexpected Mode Of Binding Defines BMS948 as A Full Retinoic Acid Receptor beta (RAR beta , NR1B2) Selective Agonist. Plos One, 10, 2015
|
|