6PC9
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![BU of 6pc9 by Molmil](/molmil-images/mine/6pc9) | Crystal Structure of EcDsbA in a complex with purified methylpiperazinone 6 | Descriptor: | 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile, TRIETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-17 | Release date: | 2020-05-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 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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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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6P9P
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![BU of 6p9p by Molmil](/molmil-images/mine/6p9p) | E.coli LpxA in complex with Compound 1 | Descriptor: | 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, ... | Authors: | Ma, X, Shia, S, Ornelas, E. | Deposit date: | 2019-06-10 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis. J.Am.Chem.Soc., 142, 2020
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6P9R
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![BU of 6p9r by Molmil](/molmil-images/mine/6p9r) | E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 6 | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | Authors: | Ma, X, Shia, S, Ornelas, E. | Deposit date: | 2019-06-10 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis. J.Am.Chem.Soc., 142, 2020
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1HDB
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![BU of 1hdb by Molmil](/molmil-images/mine/1hdb) | ANALYSIS OF THE CRYSTAL STRUCTURE, MOLECULAR MODELING AND INFRARED SPECTROSCOPY OF THE DISTAL BETA-HEME POCKET VALINE67(E11)-THREONINE MUTATION OF HEMOGLOBIN | Descriptor: | HEMOGLOBIN (DEOXY) BETA-V67T, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | Authors: | Pechik, I, Ji, X, Fronticelli, C, Gilliland, G.L. | Deposit date: | 1995-04-14 | Release date: | 1996-04-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystallographic, molecular modeling, and biophysical characterization of the valine beta 67 (E11)-->threonine variant of hemoglobin. Biochemistry, 35, 1996
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8BEG
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![BU of 8beg by Molmil](/molmil-images/mine/8beg) | Structure of Ig-like domains from PrgB | Descriptor: | MAGNESIUM ION, PrgB | Authors: | Jarva, M, Schmitt, A, Berntsson, R.P.-A. | Deposit date: | 2022-10-21 | Release date: | 2022-11-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Structural foundation for the role of enterococcal PrgB in conjugation, biofilm formation, and virulence. Elife, 12, 2023
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8DIJ
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![BU of 8dij by Molmil](/molmil-images/mine/8dij) | |
8D12
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![BU of 8d12 by Molmil](/molmil-images/mine/8d12) | |
8CZM
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![BU of 8czm by Molmil](/molmil-images/mine/8czm) | |
8DG0
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![BU of 8dg0 by Molmil](/molmil-images/mine/8dg0) | |
8CXD
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![BU of 8cxd by Molmil](/molmil-images/mine/8cxd) | |
8CZN
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![BU of 8czn by Molmil](/molmil-images/mine/8czn) | |
3ZNC
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![BU of 3znc by Molmil](/molmil-images/mine/3znc) | MURINE CARBONIC ANHYDRASE IV COMPLEXED WITH BRINZOLAMIDE | Descriptor: | (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, CARBONIC ANHYDRASE IV, ZINC ION | Authors: | Stams, T, Chen, Y, Christianson, D.W. | Deposit date: | 1998-02-10 | Release date: | 1999-03-23 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structures of murine carbonic anhydrase IV and human carbonic anhydrase II complexed with brinzolamide: molecular basis of isozyme-drug discrimination. Protein Sci., 7, 1998
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5CEA
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![BU of 5cea by Molmil](/molmil-images/mine/5cea) | |
5CED
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![BU of 5ced by Molmil](/molmil-images/mine/5ced) | Penicillin G Acylated Bd3459 Predatory Endopeptidase from Bdellovibrio bacteriovorus in complex with immunity protein Bd3460 | Descriptor: | Bd3459, Bd3460, OPEN FORM - PENICILLIN G | Authors: | Lovering, A.L, Cadby, I.T, Lambert, C, Sockett, R.E. | Deposit date: | 2015-07-06 | Release date: | 2015-12-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Ankyrin-mediated self-protection during cell invasion by the bacterial predator Bdellovibrio bacteriovorus. Nat Commun, 6, 2015
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5CER
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![BU of 5cer by Molmil](/molmil-images/mine/5cer) | Bd0816 Predatory Endopeptidase from Bdellovibrio bacteriovorus in complex with immunity protein Bd3460 | Descriptor: | 1,2-ETHANEDIOL, Bd0816, Bd3460 | Authors: | Lovering, A.L, Cadby, I.T, Lambert, C, Sockett, R.E. | Deposit date: | 2015-07-07 | Release date: | 2015-12-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Ankyrin-mediated self-protection during cell invasion by the bacterial predator Bdellovibrio bacteriovorus. Nat Commun, 6, 2015
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5CEC
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![BU of 5cec by Molmil](/molmil-images/mine/5cec) | Bd3459 Predatory Endopeptidase from Bdellovibrio bacteriovorus in complex with immunity protein Bd3460 | Descriptor: | Bd3459, Bd3460, SULFATE ION | Authors: | Lovering, A.L, Cadby, I.T, Lambert, C, Sockett, R.E. | Deposit date: | 2015-07-06 | Release date: | 2015-12-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Ankyrin-mediated self-protection during cell invasion by the bacterial predator Bdellovibrio bacteriovorus. Nat Commun, 6, 2015
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5CEB
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![BU of 5ceb by Molmil](/molmil-images/mine/5ceb) | Bd3459 Predatory Endopeptidase from Bdellovibrio bacteriovorus, K38M form | Descriptor: | Bd3459 | Authors: | Lovering, A.L, Cadby, I.T, Lambert, C, Sockett, R.E. | Deposit date: | 2015-07-06 | Release date: | 2015-12-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Ankyrin-mediated self-protection during cell invasion by the bacterial predator Bdellovibrio bacteriovorus. Nat Commun, 6, 2015
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5EQW
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![BU of 5eqw by Molmil](/molmil-images/mine/5eqw) | Structure of the major structural protein D135 of Acidianus tailed spindle virus (ATSV) | Descriptor: | NITRATE ION, Putative major coat protein | Authors: | Hochstein, R.A, Lintner, N.G, Young, M.J, Lawrence, C.M. | Deposit date: | 2015-11-13 | Release date: | 2016-11-16 | Last modified: | 2019-11-27 | Method: | X-RAY DIFFRACTION (1.679 Å) | Cite: | Structural studies ofAcidianustailed spindle virus reveal a structural paradigm used in the assembly of spindle-shaped viruses. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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1LVN
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![BU of 1lvn by Molmil](/molmil-images/mine/1lvn) | |