6PG2
| Crystal Structure of EcDsbA in a complex with unpurified reaction product H5 (morpholine 8) | Descriptor: | 2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-23 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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6PBI
| Crystal Structure of EcDsbA in a complex with purified morpholine 8 | Descriptor: | 2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-13 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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6PGJ
| Crystal Structure of EcDsbA in a complex with unpurified reaction product A5 (Morpholine carboxylic acid 7) | Descriptor: | (3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid, (3S)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid, COPPER (II) ION, ... | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-24 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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6PDH
| Crystal Structure of EcDsbA in a complex with purified pyrazole 9 | Descriptor: | 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide, TRIETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-19 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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6PG1
| Crystal Structure of EcDsbA in a complex with unpurified reaction product F1 (methylpiperazinone 6) | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, ... | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-23 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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2AMV
| THE STRUCTURE OF GLYCOGEN PHOSPHORYLASE B WITH AN ALKYL-DIHYDROPYRIDINE-DICARBOXYLIC ACID | Descriptor: | 2,3-DICARBOXY-4-(2-CHLORO-PHENYL)-1-ETHYL-5-ISOPROPOXYCARBONYL-6-METHYL-PYRIDINIUM, GLYCEROL, PROTEIN (GLYCOGEN PHOSPHORYLASE), ... | Authors: | Zographos, S.E, Oikonomakos, N.G, Johnson, L.N. | Deposit date: | 1998-10-13 | Release date: | 1998-10-21 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The structure of glycogen phosphorylase b with an alkyldihydropyridine-dicarboxylic acid compound, a novel and potent inhibitor. Structure, 5, 1997
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4WET
| Crystal structure of E.Coli DsbA in complex with compound 16 | Descriptor: | 1,2-ETHANEDIOL, N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine, SODIUM ION, ... | Authors: | Ilyichova, O.V, Scanlon, M.J. | Deposit date: | 2014-09-11 | Release date: | 2015-01-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA. Angew.Chem.Int.Ed.Engl., 54, 2015
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3DYR
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3E4H
| Crystal structure of the cyclotide varv F | Descriptor: | Varv peptide F,Varv peptide F | Authors: | Hu, S.H. | Deposit date: | 2008-08-11 | Release date: | 2009-02-10 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Combined X-ray and NMR Analysis of the Stability of the Cyclotide Cystine Knot Fold That Underpins Its Insecticidal Activity and Potential Use as a Drug Scaffold J.Biol.Chem., 284, 2009
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2JKY
| SACCHAROMYCES CEREVISIAE HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE IN COMPLEX WITH GMP (GUANOSINE 5'- MONOPHOSPHATE) (TETRAGONAL CRYSTAL FORM) | Descriptor: | GUANOSINE-5'-MONOPHOSPHATE, HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE, MAGNESIUM ION, ... | Authors: | Moynie, L, Giraud, M.F, Breton, A, Boissier, F, Daignan-Fornier, B, Dautant, A. | Deposit date: | 2008-09-02 | Release date: | 2009-11-17 | Last modified: | 2019-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Functional Significance of Four Successive Glycine Residues in the Pyrophosphate Binding Loop of Fungal 6-Oxopurine Phosphoribosyltransferases. Protein Sci., 21, 2012
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2JKZ
| SACCHAROMYCES CEREVISIAE HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE IN COMPLEX WITH GMP (GUANOSINE 5'- MONOPHOSPHATE) (ORTHORHOMBIC CRYSTAL FORM) | Descriptor: | GUANOSINE-5'-MONOPHOSPHATE, HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE, SULFATE ION | Authors: | Moynie, L, Giraud, M.F, Breton, A, Boissier, F, Daignan-Fornier, B, Dautant, A. | Deposit date: | 2008-09-02 | Release date: | 2009-11-17 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3.45 Å) | Cite: | Functional Significance of Four Successive Glycine Residues in the Pyrophosphate Binding Loop of Fungal 6-Oxopurine Phosphoribosyltransferases. Protein Sci., 21, 2012
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3OQ7
| Crystal Structures of Multidrug-Resistant Clinical Isolate 769 HIV-1 Protease Variants | Descriptor: | HIV-1 Protease | Authors: | Yedidi, R.S, Proteasa, G, Martinez-Cajas, J.L, Vickrey, J.F, Martin, P.D, Wawrzak, Z, Kovari, L.C. | Deposit date: | 2010-09-02 | Release date: | 2011-04-06 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Contribution of the 80s loop of HIV-1 protease to the multidrug-resistance mechanism: crystallographic study of MDR769 HIV-1 protease variants. Acta Crystallogr.,Sect.D, 67, 2011
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3OQA
| Crystal Structures of Multidrug-Resistant Clinical Isolate 769 HIV-1 Protease Variants | Descriptor: | HIV-1 Protease | Authors: | Yedidi, R.S, Proteasa, G, Martinez-Cajas, J.L, Vickrey, J.F, Martin, P.D, Wawrzak, Z, Kovari, L.C. | Deposit date: | 2010-09-02 | Release date: | 2011-04-06 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Contribution of the 80s loop of HIV-1 protease to the multidrug-resistance mechanism: crystallographic study of MDR769 HIV-1 protease variants. Acta Crystallogr.,Sect.D, 67, 2011
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3OQD
| Crystal Structures of Multidrug-Resistant Clinical Isolate 769 HIV-1 Protease Variants | Descriptor: | HIV-1 Protease | Authors: | Yedidi, R.S, Proteasa, G, Martinez-Cajas, J.L, Vickrey, J.F, Martin, P.D, Wawrzak, Z, Kovari, L.C. | Deposit date: | 2010-09-02 | Release date: | 2011-04-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Contribution of the 80s loop of HIV-1 protease to the multidrug-resistance mechanism: crystallographic study of MDR769 HIV-1 protease variants. Acta Crystallogr.,Sect.D, 67, 2011
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3PJ6
| Crystal Structures of Multidrug-Resistant Clinical Isolate 769 HIV-1 Protease Variants | Descriptor: | HIV protease | Authors: | Yedidi, R.S, Proteasa, G, Martinez-Cajas, J.L, Vickrey, J.F, Martin, P.D, Wawrzak, Z, Kovari, L.C. | Deposit date: | 2010-11-08 | Release date: | 2011-04-06 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Contribution of the 80s loop of HIV-1 protease to the multidrug-resistance mechanism: crystallographic study of MDR769 HIV-1 protease variants. Acta Crystallogr.,Sect.D, 67, 2011
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6BQX
| Crystal structure of Escherichia coli DsbA in complex with N-methyl-1-(4-phenoxyphenyl)methanamine | Descriptor: | N-methyl-1-(4-phenoxyphenyl)methanamine, Thiol:disulfide interchange protein DsbA | Authors: | Heras, B, Totsika, M, Paxman, J.J, Wang, G, Scanlon, M.J. | Deposit date: | 2017-11-29 | Release date: | 2017-12-27 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (1.992 Å) | Cite: | Inhibition of Diverse DsbA Enzymes in Multi-DsbA Encoding Pathogens. Antioxid. Redox Signal., 29, 2018
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1BL0
| MULTIPLE ANTIBIOTIC RESISTANCE PROTEIN (MARA)/DNA COMPLEX | Descriptor: | DNA (5'-D(*CP*CP*GP*AP*TP*GP*CP*CP*AP*CP*GP*TP*TP*TP*TP*GP*CP*TP*AP*AP*AP*TP* CP*C)-3'), DNA (5'-D(*GP*GP*GP*GP*AP*TP*TP*TP*AP*GP*CP*AP*AP*AP*AP*CP*GP*TP*GP*GP*CP*AP* TP*C)-3'), PROTEIN (MULTIPLE ANTIBIOTIC RESISTANCE PROTEIN) | Authors: | Davies, S, Rhee, R.G, Martin, J.L, Rosner, D.R. | Deposit date: | 1998-07-22 | Release date: | 1998-09-02 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A novel DNA-binding motif in MarA: the first structure for an AraC family transcriptional activator. Proc.Natl.Acad.Sci.USA, 95, 1998
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6WI6
| Crystal structure of plantacyclin B21AG | Descriptor: | MALONATE ION, Plantacyclin B21AG | Authors: | Smith, A.T, Gor, M.C, Vezina, B, McMahon, R, King, G, Panjikar, S, Rehm, B, Martin, J. | Deposit date: | 2020-04-08 | Release date: | 2021-01-06 | Last modified: | 2021-02-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure and site-directed mutagenesis of circular bacteriocin plantacyclin B21AG reveals cationic and aromatic residues important for antimicrobial activity. Sci Rep, 10, 2020
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2K7G
| Solution Structure of varv F | Descriptor: | Varv peptide F | Authors: | Wang, C.K. | Deposit date: | 2008-08-10 | Release date: | 2009-02-10 | Last modified: | 2022-03-16 | Method: | SOLUTION NMR | Cite: | Combined X-ray and NMR analysis of the stability of the cyclotide cystine knot fold that underpins its insecticidal activity and potential use as a drug scaffold J.Biol.Chem., 284, 2009
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1BQ7
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7JVE
| Crystal structure of Salmonella enterica Typhimurium BcfH | Descriptor: | 1,2-ETHANEDIOL, DsbA family protein, MAGNESIUM ION, ... | Authors: | Subedi, P, Heras, B, Hor, L, Paxman, J.J. | Deposit date: | 2020-08-21 | Release date: | 2021-04-21 | Last modified: | 2021-06-23 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Salmonella enterica BcfH Is a Trimeric Thioredoxin-Like Bifunctional Enzyme with Both Thiol Oxidase and Disulfide Isomerase Activities. Antioxid.Redox Signal., 35, 2021
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9GPB
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8GPB
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6WHD
| Crystal structure of E.coli DsbA in complex with diaryl ether analogue 2 | Descriptor: | COPPER (II) ION, Thiol:disulfide interchange protein DsbA, [4-(4-cyano-3-methylphenoxy)phenyl]acetic acid | Authors: | Wang, G, Heras, B. | Deposit date: | 2020-04-08 | Release date: | 2020-06-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
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4DWN
| Crystal Structure of Human BinCARD CARD | Descriptor: | Bcl10-interacting CARD protein, SULFATE ION | Authors: | Chen, K.-E, Kobe, B, Martin, J.L. | Deposit date: | 2012-02-26 | Release date: | 2013-02-06 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.581 Å) | Cite: | The structure of the caspase recruitment domain of BinCARD reveals that all three cysteines can be oxidized. Acta Crystallogr.,Sect.D, 69, 2013
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