5A7P
 
 | | Crystal structure of human JMJD2A in complex with compound 36 | | Descriptor: | 1,2-ETHANEDIOL, 2-[5-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ... | | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | | Deposit date: | 2015-07-09 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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6RTO
 | | Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 1-[(dimethylamino)methyl]-2-naphthol at 4 hours of soaking | | Descriptor: | 1-methylidenenaphthalen-2-one, FLAVIN-ADENINE DINUCLEOTIDE, TRIETHYLENE GLYCOL, ... | | Authors: | Angelucci, F, Silvestri, I, Fata, F, Williams, D.L. | | Deposit date: | 2019-05-24 | | Release date: | 2020-01-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Ectopic suicide inhibition of thioredoxin glutathione reductase.
Free Radic Biol Med, 147, 2020
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2UUY
 | | Structure of a tick tryptase inhibitor in complex with bovine trypsin | | Descriptor: | CALCIUM ION, CATIONIC TRYPSIN, CHLORIDE ION, ... | | Authors: | Siebold, C, Paesen, G.C, Harlos, K, Peacey, M.F, Nuttall, P.A, Stuart, D.I. | | Deposit date: | 2007-03-08 | | Release date: | 2007-04-10 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | A Tick Protein with a Modified Kunitz Fold Inhibits Human Tryptase.
J.Mol.Biol., 368, 2007
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1E38
 | | PORCINE PANCREATIC ELASTASE COMPLEXED WITH (3S, 4S)N-PARA-NITROBENZENESULPHONYL -3-ETHYL-4-(CARBOXYLIC ACID)PYRROLIDIN-2-ONE SOAKED IN PH 9 BUFFER FOR 2 MINUTES | | Descriptor: | (2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID, CALCIUM ION, ELASTASE, ... | | Authors: | Wright, P.A, Wilmouth, R.C, Clifton, I.J, Schofield, C.J. | | Deposit date: | 2000-06-06 | | Release date: | 2000-10-18 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 'Ph-Jump' Crystallographic Analyses of Gamma-Lactam-Porcine Pancreatic Elastase Complexes
Biochem.J., 351, 2000
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7RXP
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5ABJ
 | | Structure of Coxsackievirus A16 in complex with GPP3 | | Descriptor: | 1-[(3S)-5-[4-[(E)-ETHOXYIMINOMETHYL]PHENOXY]-3-METHYL-PENTYL]-3-PYRIDIN-4-YL-IMIDAZOLIDIN-2-ONE, CHLORIDE ION, SODIUM ION, ... | | Authors: | De Colibus, L, Wang, X, Tijsma, A, Neyts, J, Spyrou, J.A.B, Ren, J, Grimes, J.M, Puerstinger, G, Leyssen, P, Fry, E.E, Rao, Z, Stuart, D.I. | | Deposit date: | 2015-08-06 | | Release date: | 2015-09-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure Elucidation of Coxsackievirus A16 in Complex with Gpp3 Informs a Systematic Review of Highly Potent Capsid Binders to Enteroviruses.
Plos Pathog., 11, 2015
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1E4E
 | | D-alanyl-D-lacate ligase | | Descriptor: | 1(S)-AMINOETHYL-(2-CARBOXYPROPYL)PHOSPHORYL-PHOSPHINIC ACID, ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, ... | | Authors: | Roper, D.I. | | Deposit date: | 2000-07-03 | | Release date: | 2001-06-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The molecular basis of vancomycin resistance in clinically relevant Enterococci: crystal structure of D-alanyl-D-lactate ligase (VanA).
Proc. Natl. Acad. Sci. U.S.A., 97, 2000
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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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7RXI
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4AEQ
 | | Crystal structure of the dimeric immunity protein Cmi solved by direct methods (Arcimboldo) | | Descriptor: | COLICIN-M IMMUNITY PROTEIN, PHOSPHATE ION | | Authors: | Zeth, K, Patzer, S.I, Albrecht, R, Uson, I, Braun, V. | | Deposit date: | 2012-01-12 | | Release date: | 2012-01-25 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.892 Å) | | Cite: | The Crystal Structure of the Dimeric Colicin M Immunity
J.Struct.Biol., 178, 2012
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7ATS
 | | The LIMK1 Kinase Domain Bound To LIJTF500127 | | Descriptor: | LIM domain kinase 1, N-[3-[5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide | | Authors: | Mathea, S, Chatterjee, D, Preuss, F, Yamamoto, S, Tawada, M, Nomura, I, Takagi, T, Ahmed, M, Little, W, Mueller-Knapp, S, Knapp, S. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The LIMK1 Kinase Domain Bound To LIJTF500127
To Be Published
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6URZ
 | | Barrier-to-autointegration factor soaked in methanol: 1 of 14 in MSCS set | | Descriptor: | Barrier-to-autointegration factor, ETHANOL, METHANOL | | Authors: | Agarwal, S, Smith, M, De La Rosa, I, Kliment, A.V, Swartz, P, Segura-Totten, M, Mattos, C. | | Deposit date: | 2019-10-24 | | Release date: | 2020-10-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.653 Å) | | Cite: | Development of a structure-analysis pipeline using multiple-solvent crystal structures of barrier-to-autointegration factor.
Acta Crystallogr D Struct Biol, 76, 2020
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2VO4
 | | Glutathione transferase from Glycine max | | Descriptor: | 2,4-D INDUCIBLE GLUTATHIONE S-TRANSFERASE, 4-NITROPHENYL METHANETHIOL, GLYCEROL, ... | | Authors: | Axarli, I, Dhavala, P, Papageorgiou, A.C, Labrou, N.E. | | Deposit date: | 2008-02-08 | | Release date: | 2008-12-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystallographic and Functional Characterization of the Fluorodifen-Inducible Glutathione Transferase from Glycine Max Reveals an Active Site Topography Suited for Diphenylether Herbicides and a Novel L-Site.
J.Mol.Biol., 385, 2009
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1E36
 | | PORCINE PANCREATIC ELASTASE COMPLEXED WITH (3S, 4S)N-PARA-NITROBENZENESULPHONYL -3-ETHYL-4-(CARBOXYLIC ACID)PYRROLIDIN-2-ONE | | Descriptor: | (2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID, CALCIUM ION, ELASTASE, ... | | Authors: | Wright, P.A, Wilmouth, R.C, Clifton, I.J, Schofield, C.J. | | Deposit date: | 2000-06-06 | | Release date: | 2000-10-18 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 'Ph-Jump' Crystallographic Analyses of Gamma-Lactam-Porcine Pancreatic Elastase Complexes
Biochem.J., 351, 2000
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4HDK
 | | Crystal Structure of ArsAB in Complex with Phloroglucinol | | Descriptor: | 1,2-ETHANEDIOL, ArsA, ArsB, ... | | Authors: | Newmister, S.A, Chan, C.H, Escalante-Semerena, J.C, Rayment, I. | | Deposit date: | 2012-10-02 | | Release date: | 2012-10-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural Insights into the Function of the Nicotinate Mononucleotide:phenol/p-cresol Phosphoribosyltransferase (ArsAB) Enzyme from Sporomusa ovata.
Biochemistry, 51, 2012
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1FKI
 | | DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS, AND THE X-RAY CRYSTAL STRUCTURES OF THEIR COMPLEXES WITH FKBP12 | | Descriptor: | (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE, 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 (2.2 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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4AY5
 | | Human O-GlcNAc transferase (OGT) in complex with UDP and glycopeptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GTAB1TIDE, UDP-N-ACETYLGLUCOSAMINE--PEPTIDE N-ACETYLGLUCOSAMINYL TRANSFERASE 110 KDA SUBUNIT, ... | | Authors: | Schimpl, M, Zheng, X, Blair, D.E, Schuettelkopf, A.W, Navratilova, I, Aristotelous, T, Ferenbach, A.T, Macnaughtan, M.A, Borodkin, V.S, van Aalten, D.M.F. | | Deposit date: | 2012-06-18 | | Release date: | 2012-10-24 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | O-Glcnac Transferase Invokes Nucleotide Sugar Pyrophosphate Participation in Catalysis
Nat.Chem.Biol., 8, 2012
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4L2B
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2WC3
 | | Structure of family 1 beta-glucosidase from Thermotoga maritima in complex with 3-imino-2-oxa-(+)-8-epi-castanospermine | | Descriptor: | (3Z,5S,6R,7S,8S,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol, BETA-GLUCOSIDASE A | | Authors: | Aguilar, M, Gloster, T.M, Turkenburg, J.P, Garcia-Moreno, M.I, Ortiz Mellet, C, Davies, G.J, Garcia Fernandez, J.M. | | Deposit date: | 2009-03-08 | | Release date: | 2009-04-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Glycosidase Inhibition by Ring-Modified Castanospermine Analogues: Tackling Enzyme Selectivity by Inhibitor Tailoring.
Org.Biomol.Chem., 7, 2009
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7B09
 | | Puumala virus glycoprotein (Gc) in complex with fab fragment P-4G2. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope polyprotein, ... | | Authors: | Rissanen, I, Stass, R, Huiskonen, J.T, Bowden, T.A. | | Deposit date: | 2020-11-19 | | Release date: | 2020-12-16 | | Last modified: | 2021-01-13 | | Method: | ELECTRON MICROSCOPY (13.4 Å) | | Cite: | Molecular rationale for antibody-mediated targeting of the hantavirus fusion glycoprotein.
Elife, 9, 2020
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4KCU
 | | Pyruvate kinase (PYK) from Trypanosoma brucei soaked with D-Malate | | Descriptor: | 2,6-di-O-phosphono-beta-D-fructofuranose, D-MALATE, MAGNESIUM ION, ... | | Authors: | Zhong, W, Morgan, H.P, McNae, I.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | | Deposit date: | 2013-04-24 | | Release date: | 2014-01-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Pyruvate kinases have an intrinsic and conserved decarboxylase activity.
Biochem.J., 458, 2014
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6RZY
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4H2V
 | | Crystal structure of Bradyrhizobium japonicum glycine:[carrier protein] ligase complexed with glycylated carrier protein | | Descriptor: | 4'-PHOSPHOPANTETHEINE, ACETATE ION, ADENOSINE MONOPHOSPHATE, ... | | Authors: | Luic, M, Weygand-Durasevic, I, Ivic, N, Mocibob, M. | | Deposit date: | 2012-09-13 | | Release date: | 2013-03-06 | | Last modified: | 2013-05-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Adaptation of aminoacyl-tRNA synthetase catalytic core to carrier protein aminoacylation.
Structure, 21, 2013
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4K9U
 | | Complex of human CYP3A4 with a desoxyritonavir analog | | Descriptor: | Cytochrome P450 3A4, N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-D-valinamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F, Poulos, T.L. | | Deposit date: | 2013-04-21 | | Release date: | 2013-06-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Dissecting Cytochrome P450 3A4-Ligand Interactions Using Ritonavir Analogues.
Biochemistry, 52, 2013
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1F8W
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