6PIQ
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![BU of 6piq by Molmil](/molmil-images/mine/6piq) | Crystal Structure of EcDsbA in a complex with unpurified reaction product G6 (pyrazole 9) | Descriptor: | 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-26 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 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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6PG2
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![BU of 6pg2 by Molmil](/molmil-images/mine/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
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![BU of 6pbi by Molmil](/molmil-images/mine/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
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![BU of 6pgj by Molmil](/molmil-images/mine/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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6PG1
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![BU of 6pg1 by Molmil](/molmil-images/mine/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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6PDH
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![BU of 6pdh by Molmil](/molmil-images/mine/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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9GPB
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![BU of 9gpb by Molmil](/molmil-images/mine/9gpb) | |
2K7G
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![BU of 2k7g by Molmil](/molmil-images/mine/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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4WET
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![BU of 4wet by Molmil](/molmil-images/mine/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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1GPY
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![BU of 1gpy by Molmil](/molmil-images/mine/1gpy) | |
3DYR
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![BU of 3dyr by Molmil](/molmil-images/mine/3dyr) | |
3E4H
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![BU of 3e4h by Molmil](/molmil-images/mine/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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4DM3
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![BU of 4dm3 by Molmil](/molmil-images/mine/4dm3) | Crystal structure of human PNMT in complex adohcy, resorcinol and imidazole | Descriptor: | IMIDAZOLE, Phenylethanolamine N-methyltransferase, RESORCINOL, ... | Authors: | Nair, P.C, Malde, A.K, Mark, A.E. | Deposit date: | 2012-02-06 | Release date: | 2012-04-25 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (2.4001 Å) | Cite: | Missing fragments: detecting cooperative binding in fragment-based drug design. ACS Med Chem Lett, 3, 2012
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4K2D
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![BU of 4k2d by Molmil](/molmil-images/mine/4k2d) | Crystal structure of Burkholderia Pseudomallei DsbA | Descriptor: | GLYCEROL, Thiol:disulfide interchange protein | Authors: | McMahon, R.M. | Deposit date: | 2013-04-09 | Release date: | 2013-08-14 | Last modified: | 2014-02-12 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Disarming Burkholderia pseudomallei: Structural and Functional Characterization of a Disulfide Oxidoreductase (DsbA) Required for Virulence In Vivo. Antioxid Redox Signal, 20, 2014
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2JKY
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![BU of 2jky by Molmil](/molmil-images/mine/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
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![BU of 2jkz by Molmil](/molmil-images/mine/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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6BQX
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![BU of 6bqx by Molmil](/molmil-images/mine/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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1GPB
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![BU of 1gpb by Molmil](/molmil-images/mine/1gpb) | |
1GPA
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![BU of 1gpa by Molmil](/molmil-images/mine/1gpa) | |
3OQ7
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![BU of 3oq7 by Molmil](/molmil-images/mine/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
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![BU of 3oqa by Molmil](/molmil-images/mine/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
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![BU of 3oqd by Molmil](/molmil-images/mine/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
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![BU of 3pj6 by Molmil](/molmil-images/mine/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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6WI6
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![BU of 6wi6 by Molmil](/molmil-images/mine/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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7S1D
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![BU of 7s1d by Molmil](/molmil-images/mine/7s1d) | Crystal structure of E.coli DsbA in complex with compound MIPS-0001877 (compound 39) | Descriptor: | 1-[3-(thiophen-3-yl)benzyl]piperidin-2-one, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | Authors: | Heras, B, Scanlon, M.J, Martin, J.L, Caria, S. | Deposit date: | 2021-09-02 | Release date: | 2023-02-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates Chemrxiv, 2022
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