5S18
 
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-321461 | | Descriptor: | 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine, DIMETHYL SULFOXIDE, 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: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.13 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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6BTJ
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5DIB
 | | 2.25 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) Y450L point mutant from Staphylococcus aureus in complex with NAD+ and BME-modified Cys289 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Betaine aldehyde dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Halavaty, A.S, Minasov, G, Chen, C, Joo, J.C, Yakunin, A.F, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-08-31 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | 2.25 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) Y450L point mutant from Staphylococcus aureus in complex with NAD+ and BME-modified Cys289
To Be Published
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1OKN
 | | CARBONIC ANHYDRASE II COMPLEX WITH THE 1OKN INHIBITOR 4-SULFONAMIDE-[1-(4-N-(5-FLUORESCEIN THIOUREA)BUTANE)] | | Descriptor: | 4-SULFONAMIDE-[4-(THIOMETHYLAMINOBUTANE)]BENZAMIDE, CARBONIC ANHYDRASE II, MERCURY (II) ION, ... | | Authors: | Elbaum, D, Nair, S.K, Patchan, M.W, Thompson, R.B, Christianson, D.W. | | Deposit date: | 1996-06-25 | | Release date: | 1997-01-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based design of a sulfonamide probe for fluorescence anisotropy detection of zinc with a carbonic anhydrase-based biosensor.
J.Am.Chem.Soc., 118, 1996
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3PCQ
 | | Femtosecond X-ray protein Nanocrystallography | | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, BETA-CAROTENE, ... | | Authors: | Chapman, H.N, Fromme, P, Barty, A, White, T.A, Kirian, R.A, Aquila, A, Hunter, M.S, Schulz, J, Deponte, D.P, Weierstall, U, Doak, R.B, Maia, F.R.N.C, Martin, A.V, Schlichting, I, Lomb, L, Coppola, N, Shoeman, R.L, Epp, S.W, Hartmann, R, Rolles, D, Rudenko, A, Foucar, L, Kimmel, N, Weidenspointner, G, Holl, P, Liang, M, Barthelmess, M, Caleman, C, Boutet, S, Bogan, M.J, Krzywinski, J, Bostedt, C, Bajt, S, Gumprecht, L, Rudek, B, Erk, B, Schmidt, C, Homke, A, Reich, C, Pietschner, D, Struder, L, Hauser, G, Gorke, H, Ullrich, J, Herrmann, S, Schaller, G, Schopper, F, Soltau, H, Kuhnel, K.-U, Messerschmidt, M, Bozek, J.D, Hau-Riege, S.P, Frank, M, Hampton, C.Y, Sierra, R, Starodub, D, Williams, G.J, Hajdu, J, Timneanu, N, Seibert, M.M, Andreasson, J, Rocker, A, Jonsson, O, Svenda, M, Stern, S, Nass, K, Andritschke, R, Schroter, C.-D, Krasniqi, F, Bott, M, Schmidt, K.E, Wang, X, Grotjohann, I, Holton, J.M, Barends, T.R.M, Neutze, R, Marchesini, S, Fromme, R, Schorb, S, Rupp, D, Adolph, M, Gorkhover, T, Andersson, I, Hirsemann, H, Potdevin, G, Graafsma, H, Nilsson, B, Spence, J.C.H. | | Deposit date: | 2010-10-21 | | Release date: | 2011-02-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (8.984 Å) | | Cite: | Femtosecond X-ray protein nanocrystallography.
Nature, 470, 2011
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5LHA
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2W6H
 | | Low resolution structures of bovine mitochondrial F1-ATPase during controlled dehydration: Hydration State 4A. | | Descriptor: | ATP SYNTHASE SUBUNIT ALPHA HEART ISOFORM, MITOCHONDRIAL, ATP SYNTHASE SUBUNIT BETA, ... | | Authors: | Sanchez-Weatherby, J, Felisaz, F, Gobbo, A, Huet, J, Ravelli, R.B.G, Bowler, M.W, Cipriani, F. | | Deposit date: | 2008-12-18 | | Release date: | 2009-10-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (5 Å) | | Cite: | Improving diffraction by humidity control: a novel device compatible with X-ray beamlines.
Acta Crystallogr. D Biol. Crystallogr., 65, 2009
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5YPV
 | | Crystal structure of FabD from Acinetobacter baumannii | | Descriptor: | Malonyl CoA-acyl carrier protein transacylase | | Authors: | Lee, W.C, Kim, Y. | | Deposit date: | 2017-11-03 | | Release date: | 2018-11-07 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Elucidation of the crystal structure of FabD from the multidrug-resistant bacterium Acinetobacter baumannii.
Biochem.Biophys.Res.Commun., 505, 2018
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6BWT
 | | 2.45 Angstrom Resolution Crystal Structure Thioredoxin Reductase from Francisella tularensis. | | Descriptor: | CHLORIDE ION, SULFATE ION, Thioredoxin reductase | | Authors: | Minasov, G, Shuvalova, L, Dubrovska, I, Winsor, J, Grimshaw, S, Kwon, K, Anderson, W.F, Satchell, K.J.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2017-12-15 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | 2.45 Angstrom Resolution Crystal Structure Thioredoxin Reductase from Francisella tularensis.
To Be Published
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1OFV
 | | FLAVODOXIN FROM ANACYSTIS NIDULANS: REFINEMENT OF TWO FORMS OF THE OXIDIZED PROTEIN | | Descriptor: | FLAVIN MONONUCLEOTIDE, FLAVODOXIN | | Authors: | Smith, W.W, Pattridge, K.A, Luschinsky, C.L, Ludwig, M.L. | | Deposit date: | 1992-06-22 | | Release date: | 1994-01-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Refined structures of oxidized flavodoxin from Anacystis nidulans.
J.Mol.Biol., 294, 1999
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1FK1
 | | STRUCTURAL BASIS OF NON-SPECIFIC LIPID BINDING IN MAIZE LIPID-TRANSFER PROTEIN COMPLEXES WITH LAURIC ACID REVEALED BY HIGH-RESOLUTION X-RAY CRYSTALLOGRAPHY | | Descriptor: | FORMIC ACID, LAURIC ACID, NON-SPECIFIC LIPID TRANSFER PROTEIN | | Authors: | Han, G.W, Lee, J.Y, Song, H.K, Shin, D.H, Suh, S.W. | | Deposit date: | 2000-08-09 | | Release date: | 2001-06-06 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis of non-specific lipid binding in maize lipid-transfer protein complexes revealed by high-resolution X-ray crystallography.
J.Mol.Biol., 308, 2001
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1FK6
 | | STRUCTURAL BASIS OF NON-SPECIFIC LIPID BINDING IN MAIZE LIPID-TRANSFER PROTEIN COMPLEXES WITH ALPHA-LINOLENIC ACID REVEALED BY HIGH-RESOLUTION X-RAY CRYSTALLOGRAPHY | | Descriptor: | ALPHA-LINOLENIC ACID, FORMIC ACID, NON-SPECIFIC LIPID TRANSFER PROTEIN | | Authors: | Han, G.W, Lee, J.Y, Song, H.K, Shin, D.H, Suh, S.W. | | Deposit date: | 2000-08-09 | | Release date: | 2001-06-06 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis of non-specific lipid binding in maize lipid-transfer protein complexes revealed by high-resolution X-ray crystallography.
J.Mol.Biol., 308, 2001
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1FKH
 | | DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS, AND THE X-RAY CRYSTAL STRUCTURES OF THEIR COMPLEXES WITH FKBP12 | | Descriptor: | 1-CYCLOHEXYL-3-PHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE, FK506 BINDING PROTEIN | | Authors: | Holt, D.A, Luengo, J.I, Yamashita, D.S, Oh, H.-J, Konialian, A.L, Yen, H.-K, Rozamus, L.W, Brandt, M, Bossard, M.J, Levy, M.A, Eggleston, D.S, Stout, T.J, Liang, J, Schultz, L.W, Clardy, J. | | Deposit date: | 1993-08-05 | | Release date: | 1994-01-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS AND THE X-RAY CRYSTAL-STRUCTURES OF THEIR COMPLEXES WITH FKBP12.
J.Am.Chem.Soc., 115, 1993
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2W8H
 | | Crystal structure of spin labeled Wza24-345. | | Descriptor: | CHLORIDE ION, PUTATIVE OUTER MEMBRANE LIPOPROTEIN WZA, S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate | | Authors: | Hagelueken, G, Ingledew, W.J, Huang, H, Petrovic-Stojanovska, B, Whitfield, C, ElMkami, H, Schiemann, O, Naismith, J.H. | | Deposit date: | 2009-01-16 | | Release date: | 2009-02-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Peldor Distance Fingerprinting of the Octameric Outer-Membrane Protein Wza from Escherichia Coli.
Angew.Chem.Int.Ed.Engl., 48, 2009
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4TKI
 | | Crystal Structure of human Tankyrase 2 in complex with BSI-201. | | Descriptor: | 4-iodo-3-nitrobenzamide, ISOPROPYL ALCOHOL, Tankyrase-2, ... | | Authors: | Qiu, W, Lam, R, Romanov, V, Gordon, R, Gebremeskel, S, Vodsedalek, J, Thompson, C, Beletskaya, I, Battaile, K.P, Pai, E.F, Chirgadze, N.Y. | | Deposit date: | 2014-05-26 | | Release date: | 2014-10-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.
Acta Crystallogr.,Sect.D, 70, 2014
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1OHJ
 | | HUMAN DIHYDROFOLATE REDUCTASE, MONOCLINIC (P21) CRYSTAL FORM | | Descriptor: | DIHYDROFOLATE REDUCTASE, N-(4-CARBOXY-4-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYLAMINO}-BUTYL)-PHTHALAMIC ACID, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cody, V, Galitsky, N, Luft, J.R, Pangborn, W. | | Deposit date: | 1997-09-17 | | Release date: | 1998-04-29 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Comparison of two independent crystal structures of human dihydrofolate reductase ternary complexes reduced with nicotinamide adenine dinucleotide phosphate and the very tight-binding inhibitor PT523.
Biochemistry, 36, 1997
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4TM0
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1JQY
 | | HEAT-LABILE ENTEROTOXIN B-PENTAMER WITH LIGAND BMSC-0010 | | Descriptor: | (3-NITRO-5-(3-MORPHOLIN-4-YL-PROPYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE, HEAT-LABILE ENTEROTOXIN B CHAIN | | Authors: | Merritt, E.A, Hol, W.G.J. | | Deposit date: | 2001-08-09 | | Release date: | 2002-05-08 | | Last modified: | 2017-10-04 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Anchor-based design of improved cholera toxin and E. coli heat-labile enterotoxin receptor binding antagonists that display multiple binding modes.
Chem.Biol., 9, 2002
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4TU6
 | | Crystal structure of apo ATAD2A bromodomain with N1064 alternate conformation | | Descriptor: | ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Poncet-Montange, G, Zhan, Y, Bardenhagen, J, Petrocchi, A, Leo, E, Shi, X, Lee, G, Leonard, P, Geck Do, M, Cardozo, M, Palmer, W, Andersen, J, Jones, P, Ladbury, J. | | Deposit date: | 2014-06-23 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Observed bromodomain flexibility reveals histone peptide- and small molecule ligand-compatible forms of ATAD2.
Biochem.J., 466, 2015
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4AFP
 | | The structure of metacaspase 2 from T. brucei determined in the presence of Samarium | | Descriptor: | METACASPASE MCA2, SAMARIUM (III) ION | | Authors: | McLuskey, K, Rudolf, J, Isaacs, N.W, Coombs, G.H, Moss, C.X, Mottram, J.C. | | Deposit date: | 2012-01-23 | | Release date: | 2012-05-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of a Trypanosoma Brucei Metacaspase.
Proc.Natl.Acad.Sci.USA, 109, 2012
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2W6F
 | | Low resolution structures of bovine mitochondrial F1-ATPase during controlled dehydration: Hydration State 2. | | Descriptor: | ATP SYNTHASE SUBUNIT ALPHA HEART ISOFORM, MITOCHONDRIAL, ATP SYNTHASE SUBUNIT BETA, ... | | Authors: | Sanchez-Weatherby, J, Felisaz, F, Gobbo, A, Huet, J, Ravelli, R.B.G, Bowler, M.W, Cipriani, F. | | Deposit date: | 2008-12-18 | | Release date: | 2009-10-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (6 Å) | | Cite: | Improving diffraction by humidity control: a novel device compatible with X-ray beamlines.
Acta Crystallogr. D Biol. Crystallogr., 65, 2009
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5YKA
 | | Crystal structure of the Kdo hydroxylase KdoO, a non-heme Fe(II) alphaketoglutarate dependent dioxygenase in complex with cobalt(II) | | Descriptor: | ACETATE ION, CHLORIDE ION, COBALT (II) ION, ... | | Authors: | Chung, H.S, Pemble, C.W, Joo, S.H, Raetz, C.R. | | Deposit date: | 2017-10-12 | | Release date: | 2018-09-05 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.448 Å) | | Cite: | Biochemical and Structural Insights into an Fe(II)/ alpha-Ketoglutarate/O2-Dependent Dioxygenase, Kdo 3-Hydroxylase (KdoO).
J. Mol. Biol., 430, 2018
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6LOI
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2VQU
 | | Structural and biochemical evidence for a boat-like transition state in beta-mannosidases | | Descriptor: | (2R,3S,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-2,3,4-TRIOL, 1,2-ETHANEDIOL, BETA-MANNOSIDASE, ... | | Authors: | Tailford, L.E, Offen, W.A, Smith, N.L, Dumon, C, Moreland, C, Gratien, J, Heck, M.P, Stick, R.V, Bleriot, Y, Vasella, A, Gilbert, H.J, Davies, G.J. | | Deposit date: | 2008-03-18 | | Release date: | 2008-04-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and Biochemical Evidence for a Boat-Like Transition State in Beta-Mannosidases.
Nat.Chem.Biol., 4, 2008
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5YVS
 | | Crystal Structure of the archaeal halo-thermophilic Red Sea brine pool alcohol dehydrogenase ADH/D1 bound to NADP | | Descriptor: | MANGANESE (II) ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, alcohol dehydrogenase | | Authors: | Groetzinger, S.W, Strillinger, E, Frank, A, Eppinger, J, Groll, M, Arold, S.T. | | Deposit date: | 2017-11-27 | | Release date: | 2017-12-27 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.345 Å) | | Cite: | Identification and Experimental Characterization of an Extremophilic Brine Pool Alcohol Dehydrogenase from Single Amplified Genomes
ACS Chem. Biol., 13, 2018
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