5S3F
 
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z57446103 | | Descriptor: | DIMETHYL SULFOXIDE, N-(2-propyl-2H-tetrazol-5-yl)furan-2-carboxamide, Non-structural protein 3 | | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | | Deposit date: | 2020-11-02 | | Release date: | 2021-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5S70
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with EN300-181428 | | Descriptor: | (5R)-2-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-5-amine, CITRIC ACID, Uridylate-specific endoribonuclease | | Authors: | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | | Deposit date: | 2020-11-13 | | Release date: | 2020-11-25 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.327 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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3TZZ
 | | Crystal structure of a fragment containing the acyltransferase domain of Pks13 from Mycobacterium tuberculosis in the carboxypalmitoylated form at 2.5 A | | Descriptor: | 12-mer peptide, 2-(2-METHOXYETHOXY)ETHANOL, GLYCEROL, ... | | Authors: | Bergeret, F, Pedelacq, J.D, Mourey, L, Bon, C. | | Deposit date: | 2011-09-28 | | Release date: | 2012-08-29 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Biochemical and structural study of the atypical acyltransferase domain from the mycobacterial polyketide synthase pks13
J.Biol.Chem., 287, 2012
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3AJH
 | | Crystal structure of PcyA V225D-biliverdin XIII alpha complex | | Descriptor: | 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylidene]methy l]-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid, Phycocyanobilin:ferredoxin oxidoreductase | | Authors: | Wada, K, Hagiwara, Y, Fukuyama, K. | | Deposit date: | 2010-06-05 | | Release date: | 2011-03-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | One residue substitution in PcyA leads to unexpected changes in tetrapyrrole substrate binding.
Biochem.Biophys.Res.Commun., 402, 2010
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5SAH
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with EN300-100112 | | Descriptor: | 2-methyl-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3(2H)-one, Uridylate-specific endoribonuclease | | Authors: | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | | Deposit date: | 2021-05-19 | | Release date: | 2021-06-09 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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5S7Q
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010944a | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, 5-methyl-1H-tetrazole, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | XChem group deposition
To Be Published
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3A0U
 | | Crystal structure of response regulator protein TrrA (TM1360) from Thermotoga maritima in complex with Mg(2+)-BeF (wild type) | | Descriptor: | BERYLLIUM TRIFLUORIDE ION, MAGNESIUM ION, Response regulator, ... | | Authors: | Yamada, S, Sugimoto, H, Kobayashi, M, Ohno, A, Nakamura, H, Shiro, Y. | | Deposit date: | 2009-03-24 | | Release date: | 2009-10-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Structure of PAS-linked histidine kinase and the response regulator complex
Structure, 17, 2009
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3A10
 | | Crystal structure of response regulator protein TrrA (TM1360) from Thermotoga maritima in complex with Mg(2+)-BeF (SeMet, L89M) | | Descriptor: | BERYLLIUM TRIFLUORIDE ION, MAGNESIUM ION, Response regulator, ... | | Authors: | Yamada, S, Sugimoto, H, Kobayashi, M, Ohno, A, Nakamura, H, Shiro, Y. | | Deposit date: | 2009-03-25 | | Release date: | 2009-10-20 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Structure of PAS-linked histidine kinase and the response regulator complex
Structure, 17, 2009
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2NPV
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3UEG
 | | Crystal structure of human Survivin K62A mutant | | Descriptor: | 1,2-ETHANEDIOL, Baculoviral IAP repeat-containing protein 5, TETRAETHYLENE GLYCOL, ... | | Authors: | Niedzialkowska, E, Porebski, P.J, Wang, F, Higgins, J.M, Stukenberg, P.T, Minor, W. | | Deposit date: | 2011-10-30 | | Release date: | 2012-03-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Molecular basis for phosphospecific recognition of histone H3 tails by Survivin paralogues at inner centromeres.
Mol.Biol.Cell, 23, 2012
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5S5L
 | | Tubulin-Z1492796719-complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | | Deposit date: | 2020-11-08 | | Release date: | 2021-06-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
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5S64
 | | Tubulin-Z28870646-complex | | Descriptor: | (2S)-1-ACETYL-2-METHYL-1,2,3,4-TETRAHYDROQUINOLINE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | | Deposit date: | 2020-11-08 | | Release date: | 2021-06-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
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3CG8
 | | Laccase from Streptomyces coelicolor | | Descriptor: | COPPER (II) ION, OXYGEN ATOM, TETRAETHYLENE GLYCOL, ... | | Authors: | Skalova, T, Dohnalek, J, Ostergaard, L.H, Ostergaard, P.R, Kolenko, P, Duskova, J, Hasek, J. | | Deposit date: | 2008-03-05 | | Release date: | 2009-01-06 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.679 Å) | | Cite: | The Structure of the Small Laccase from Streptomyces coelicolor Reveals a Link between Laccases and Nitrite Reductases.
J.Mol.Biol., 385, 2009
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5SAP
 | | Endothiapepsin in complex with compound FU58-2 | | Descriptor: | (8S)-5-(2-aminopyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide, 1,2-ETHANEDIOL, Endothiapepsin, ... | | Authors: | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | Deposit date: | 2021-05-28 | | Release date: | 2021-09-01 | | Last modified: | 2021-09-29 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
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2NP9
 | | Crystal structure of a dioxygenase in the Crotonase superfamily | | Descriptor: | DpgC, OXYGEN MOLECULE, [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-4-({3-[(2-{[(3,5-DIHYDROXYPHENYL)ACETYL]AMINO}ETHYL)AMINO]-3-OXOPROPYL}AMINO)-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN DIPHOSPHATE | | Authors: | Bruner, S.D, Widboom, P.F, Fielding, E.N. | | Deposit date: | 2006-10-26 | | Release date: | 2007-05-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structural basis for cofactor-independent dioxygenation in vancomycin biosynthesis.
Nature, 447, 2007
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2NEO
 | | SOLUTION NMR STRUCTURE OF A TWO-BASE DNA BULGE COMPLEXED WITH AN ENEDIYNE CLEAVING ANALOG, 11 STRUCTURES | | Descriptor: | DNA (5'-D(*CP*CP*CP*GP*AP*TP*GP*CP*PGE*GP*CP*AP*AP*TP*TP*CP*GP*GP*G)-3'), SPIRO[[7-METHOXY-5-METHYL-1,2-DIHYDRO-NAPHTHALENE]-3,1'-[5-HYDROXY-9-[2-METHYLAMINO-2,6-DIDEOXYGALACTOPYRANOSYL-OXY]-5-(2-OXO-[1,3]DIOXOLAN-4-YL)-3A,5,9,9A-TETRAHYDRO-3H-1-OXA-CYCLOPENTA[A]-S-INDACEN-2-ONE]] | | Authors: | Stassinopoulos, A, Ji, J, Gao, X, Goldberg, I.H. | | Deposit date: | 1997-06-19 | | Release date: | 1998-01-28 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution structure of a two-base DNA bulge complexed with an enediyne cleaving analog.
Science, 272, 1996
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5SDE
 | | PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z1619978933 | | Descriptor: | 5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine, Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION | | Authors: | Tham, C.T, Coker, J.A, Krojer, T, Foster, W.R, Koekemoer, L, Douangamath, A, Talon, R, Fearon, D, von Delft, F, Yue, W.W, Bountra, C, Bezerra, G.A. | | Deposit date: | 2022-01-20 | | Release date: | 2022-02-09 | | Method: | X-RAY DIFFRACTION (1.854 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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3UPC
 | | A general strategy for the generation of human antibody variable domains with increased aggregation resistance | | Descriptor: | DI(HYDROXYETHYL)ETHER, PENTAETHYLENE GLYCOL, TETRAETHYLENE GLYCOL, ... | | Authors: | Dudgeon, K, Rouet, R, Kokmeijer, I, Langley, D.B, Christ, D. | | Deposit date: | 2011-11-17 | | Release date: | 2012-06-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | General strategy for the generation of human antibody variable domains with increased aggregation resistance
Proc.Natl.Acad.Sci.USA, 109, 2012
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5SDP
 | | PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z2277255954 | | Descriptor: | 5-fluoro-1-(1-methylcyclopropane-1-sulfonyl)-1,2,3,6-tetrahydropyridine, Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION | | Authors: | Tham, C.T, Coker, J.A, Krojer, T, Foster, W.R, Koekemoer, L, Douangamath, A, Talon, R, Fearon, D, von Delft, F, Yue, W.W, Bountra, C, Bezerra, G.A. | | Deposit date: | 2022-01-20 | | Release date: | 2022-02-09 | | Method: | X-RAY DIFFRACTION (2.195 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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2R09
 | | Crystal Structure of Autoinhibited Form of Grp1 Arf GTPase Exchange Factor | | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, Cytohesin-3, INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE, ... | | Authors: | DiNitto, J.P, Delprato, A, Gabe Lee, M.T, Cronin, T.C, Huang, S, Guilherme, A, Czech, M.P, Lambright, D.G. | | Deposit date: | 2007-08-17 | | Release date: | 2007-12-04 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Basis and Mechanism of Autoregulation in 3-Phosphoinositide-Dependent Grp1 Family Arf GTPase Exchange Factors.
Mol.Cell, 28, 2007
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2JU4
 | | NMR structure of the gamma subunit of cGMP phosphodiesterase | | Descriptor: | (3'R)-1'-oxyl-2',2',5',5'-tetramethyl-1,3'-bipyrrolidine-2,5-dione, Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit gamma | | Authors: | Song, J, Guo, L.W, Ruoho, A.E, Markley, J.L, Center for Eukaryotic Structural Genomics (CESG) | | Deposit date: | 2007-08-14 | | Release date: | 2007-10-16 | | Last modified: | 2020-02-19 | | Method: | SOLUTION NMR | | Cite: | Intrinsically disordered gamma-subunit of cGMP phosphodiesterase encodes functionally relevant transient secondary and tertiary structure.
Proc.Natl.Acad.Sci.USA, 105, 2008
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3V2L
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2R4U
 | | Crystal Structure of Wild-type E.coli GS in complex with ADP and Glucose(wtGSd) | | Descriptor: | (2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Sheng, F, Geiger, J. | | Deposit date: | 2007-09-01 | | Release date: | 2008-09-09 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.367 Å) | | Cite: | The crystal structures of the open and catalytically competent closed conformation of Escherichia coli glycogen synthase.
J.Biol.Chem., 284, 2009
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2R0P
 | | K252c-soaked RebC | | Descriptor: | 6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Ryan, K.S, Drennan, C.L. | | Deposit date: | 2007-08-20 | | Release date: | 2007-09-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystallographic trapping in the rebeccamycin biosynthetic enzyme RebC
Proc.Natl.Acad.Sci.Usa, 104, 2007
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2QTG
 | | Crystal Structure of Arabidopsis thaliana 5'-Methylthioadenosine nucleosidase in complex with 5'-methylthiotubercidin | | Descriptor: | 1,2-ETHANEDIOL, 2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLSULFANYLMETHYL-TETRAHYDRO-FURAN-3,4-DIOL, 5'-methylthioadenosine nucleosidase | | Authors: | Siu, K.K.W, Howell, P.L. | | Deposit date: | 2007-08-02 | | Release date: | 2008-04-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Molecular determinants of substrate specificity in plant 5'-methylthioadenosine nucleosidases.
J.Mol.Biol., 378, 2008
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