5QJH
 
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z375990520 | | Descriptor: | 1,2-ETHANEDIOL, ADP-sugar pyrophosphatase, CHLORIDE ION, ... | | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | | Deposit date: | 2018-10-31 | | Release date: | 2018-12-19 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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4KIL
 | | 7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one bound to influenza 2009 H1N1 endonuclease | | Descriptor: | 1,2-ETHANEDIOL, 7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one, MANGANESE (II) ION, ... | | Authors: | Bauman, J.D, Patel, D, Das, K, Arnold, E. | | Deposit date: | 2013-05-02 | | Release date: | 2013-05-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | 3-Hydroxyquinolin-2(1H)-ones As Inhibitors of Influenza A Endonuclease.
ACS Med Chem Lett, 4, 2013
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1COF
 | | YEAST COFILIN, ORTHORHOMBIC CRYSTAL FORM | | Descriptor: | COFILIN | | Authors: | Fedorov, A.A, Lappalainen, P, Fedorov, E.V, Drubin, D.G, Almo, S.C. | | Deposit date: | 1996-11-26 | | Release date: | 1997-04-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure determination of yeast cofilin.
Nat.Struct.Biol., 4, 1997
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5QJW
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z198194396 | | Descriptor: | 1,2-ETHANEDIOL, 4-(furan-2-carbonyl)piperazine-1-carboxamide, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | | Deposit date: | 2018-10-31 | | Release date: | 2018-12-19 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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1JVI
 | | THE 2.2 ANGSTROM RESOLUTION STRUCTURE OF BACILLUS SUBTILIS LUXS/RIBOSILHOMOCYSTEINE COMPLEX | | Descriptor: | (2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid, 2-AMINO-4-MERCAPTO-BUTYRIC ACID, Autoinducer-2 production protein luxS, ... | | Authors: | Ruzheinikov, S.N, Das, S.K, Sedelnikova, S.E, Hartley, A, Foster, S.J, Horsburgh, M.J, Cox, A.G, McCleod, C.W, Mekhalfia, A, Blackburn, G.M, Rice, D.W, Baker, P.J. | | Deposit date: | 2001-08-30 | | Release date: | 2001-10-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The 1.2 A structure of a novel quorum-sensing protein, Bacillus subtilis LuxS
J.Mol.Biol., 313, 2001
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1COR
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1PL7
 | | Human Sorbitol Dehydrogenase (apo) | | Descriptor: | Sorbitol dehydrogenase, ZINC ION | | Authors: | Pauly, T.A, Ekstrom, J.L, Beebe, D.A, Chrunyk, B, Cunningham, D, Griffor, M, Kamath, A, Lee, S.E, Madura, R, Mcguire, D, Subashi, T, Wasilko, D, Watts, P, Mylari, B.L, Oates, P.J, Adams, P.D, Rath, V.L. | | Deposit date: | 2003-06-07 | | Release date: | 2004-02-17 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | X-ray crystallographic and kinetic studies of human sorbitol dehydrogenase.
Structure, 11, 2003
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6B5H
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1JPP
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5QQZ
 | | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z1675346324 | | Descriptor: | 5-aminolevulinate synthase, erythroid-specific, mitochondrial, ... | | Authors: | Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. | | Deposit date: | 2019-05-22 | | Release date: | 2019-08-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5E4N
 | | 3-Deoxy-D-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis with D-tyrosine bound in the tyrosine and phenylalanine binding sites | | Descriptor: | 3-deoxy-D-arabinoheptulosonate-7-phosphate synthase, CHLORIDE ION, D-TYROSINE, ... | | Authors: | Reichau, S, Jiao, W, Parker, E.J. | | Deposit date: | 2015-10-06 | | Release date: | 2016-06-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Probing the Sophisticated Synergistic Allosteric Regulation of Aromatic Amino Acid Biosynthesis in Mycobacterium tuberculosis Using -Amino Acids.
Plos One, 11, 2016
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3BEW
 | | 10mer Crystal Structure of chicken MHC class I haplotype B21 | | Descriptor: | 10-mer from Tubulin beta-6 chain, Beta-2-microglobulin, Major histocompatibility complex class I glycoprotein haplotype B21 | | Authors: | Koch, M, Camp, S, Collen, T, Avila, D, Salomonsen, J, Wallny, H.J, van Hateren, A, Hunt, L, Jacob, J.P, Johnston, F, Marston, D.A, Shaw, I, Dunbar, P.R, Cerundolo, V, Jones, E.Y, Kaufman, J. | | Deposit date: | 2007-11-20 | | Release date: | 2008-01-01 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structures of an MHC class I molecule from b21 chickens illustrate promiscuous Peptide binding
Immunity, 27, 2007
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1Y1R
 | | Crystal Structure of the Uridine Phosphorylase from Salmonella Typhimurium in Complex with Inhibitor and Phosphate Ion at 2.11A Resolution | | Descriptor: | 2,2'-Anhydro-(1-beta-D-ribofuranosyl)uracil, PHOSPHATE ION, Uridine phosphorylase | | Authors: | Dontsova, M.V, Gabdoulkhakov, A.G, Kachalova, G.S, Betzel, C, Ealick, S.E, Mikhailov, A.M. | | Deposit date: | 2004-11-19 | | Release date: | 2005-11-22 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Crystal Structures of Salmonella Typhimurium Uridine Phosphorylase in Complex with Inhibitor and Phosphate.
To be Published
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1PU6
 | | Crystal structure of H.pylori 3-methyladenine DNA glycosylase (MagIII) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-METHYLADENINE DNA GLYCOSYLASE, BETA-MERCAPTOETHANOL, ... | | Authors: | Eichman, B.F, O'Rourke, E.J, Radicella, J.P, Ellenberger, T. | | Deposit date: | 2003-06-24 | | Release date: | 2003-10-07 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Crystal structures of 3-methyladenine DNA glycosylase MagIII and the recognition of alkylated bases
Embo J., 22, 2003
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5DNX
 | | Crystal structure of IGPD from Pyrococcus furiosus in complex with (R)-C348 | | Descriptor: | Imidazoleglycerol-phosphate dehydratase, MANGANESE (II) ION, [(2R)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid | | Authors: | Bisson, C, Britton, K.L, Sedelnikova, S.E, Rodgers, H.F, Eadsforth, T.C, Viner, R.C, Hawkes, T.R, Baker, P.J, Rice, D.W. | | Deposit date: | 2015-09-10 | | Release date: | 2016-10-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Mirror-Image Packing Provides a Molecular Basis for the Nanomolar Equipotency of Enantiomers of an Experimental Herbicide.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5QK0
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z1270312110 | | Descriptor: | 1,2-ETHANEDIOL, 2-(3,5-dimethyl-1H-pyrazol-4-yl)aniline, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | | Deposit date: | 2018-10-31 | | Release date: | 2018-12-19 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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1Y2W
 | | Crystal structure of the orthorhombic form of the common edible mushroom (Agaricus bisporus) lectin in complex with T-antigen and N-acetylglucosamine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SERINE, beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose, ... | | Authors: | Carrizo, M.E, Capaldi, S, Perduca, M, Irazoqui, F.J, Nores, G.A, Monaco, H.L. | | Deposit date: | 2004-11-23 | | Release date: | 2004-12-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | The Antineoplastic Lectin of the Common Edible Mushroom (Agaricus bisporus) Has Two Binding Sites, Each Specific for a Different Configuration at a Single Epimeric Hydroxyl
J.Biol.Chem., 280, 2005
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5QQX
 | | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z373768900 | | Descriptor: | 5-aminolevulinate synthase, erythroid-specific, mitochondrial, ... | | Authors: | Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. | | Deposit date: | 2019-05-22 | | Release date: | 2019-08-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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4KNJ
 | | Crystal structure of human carbonic anhydrase isozyme II with 2-Chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2013-05-10 | | Release date: | 2013-11-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII
Bioorg.Med.Chem., 21, 2013
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5ZF4
 | | Structure of human dihydroorotate dehydrogenase in complex with 275-10-COOMe | | Descriptor: | ACETATE ION, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | Authors: | Miyazaki, Y, Inaoka, K.D, Shiba, T, Saimoto, H, Amalia, E, Kido, Y, Sakai, C, Nakamura, M, Moore, L.A, Harada, S, Kita, K. | | Deposit date: | 2018-03-02 | | Release date: | 2018-09-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Selective Cytotoxicity of Dihydroorotate Dehydrogenase Inhibitors to Human Cancer Cells Under Hypoxia and Nutrient-Deprived Conditions.
Front Pharmacol, 9, 2018
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5QRD
 | | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z1328968520 | | Descriptor: | 4-[(2-methylsulfonylimidazol-1-yl)methyl]-1,3-thiazole, 5-aminolevulinate synthase, erythroid-specific, ... | | Authors: | Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. | | Deposit date: | 2019-05-22 | | Release date: | 2019-08-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5ZFA
 | | Structure of human dihydroorotate dehydrogenase in complex with 287-12-OCOiPr | | Descriptor: | (2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethylocta-2,6-dien-1-yl 2-methylpropanoate, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | | Authors: | Miyazaki, Y, Inaoka, K.D, Shiba, T, Saimoto, H, Amalia, E, Kido, Y, Sakai, C, Nakamura, M, Moore, L.A, Harada, S, Kita, K. | | Deposit date: | 2018-03-02 | | Release date: | 2018-09-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Selective Cytotoxicity of Dihydroorotate Dehydrogenase Inhibitors to Human Cancer Cells Under Hypoxia and Nutrient-Deprived Conditions.
Front Pharmacol, 9, 2018
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5QIA
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000242a | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 14, ... | | Authors: | Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J. | | Deposit date: | 2018-05-21 | | Release date: | 2019-04-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QIQ
 | | Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0103050 | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, N-[(4-bromothiophen-2-yl)methyl]acetamide, ... | | Authors: | Sethi, R, Douangamath, A, Resnick, E, Bradley, A.R, Collins, P, Brandao-Neto, J, Talon, R, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, London, N, von Delft, F. | | Deposit date: | 2018-08-10 | | Release date: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Covalent fragment group deposition
To Be Published
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1JWJ
 | | Murine Inducible Nitric Oxide Synthase Oxygenase Dimer (Delta 65) with W457F Mutation at Tetrahydrobiopterin Binding Site | | Descriptor: | 1,2-ETHANEDIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | | Authors: | Aoyagi, M, Arvai, A.S, Ghosh, S, Stuehr, D.J, Tainer, J.A, Getzoff, E.D. | | Deposit date: | 2001-09-04 | | Release date: | 2001-10-31 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structures of tetrahydrobiopterin binding-site mutants of inducible nitric oxide synthase oxygenase dimer and implicated roles of Trp457.
Biochemistry, 40, 2001
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