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6PC9
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BU of 6pc9 by Molmil
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
6PIQ
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BU of 6piq by Molmil
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
6PG2
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BU of 6pg2 by Molmil
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
6PBI
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BU of 6pbi by Molmil
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
6PGJ
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BU of 6pgj by Molmil
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
6PG1
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BU of 6pg1 by Molmil
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
6PDH
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BU of 6pdh by Molmil
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
6P9P
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BU of 6p9p by Molmil
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
6P9R
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BU of 6p9r by Molmil
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
1HDB
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BU of 1hdb by Molmil
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
8BEG
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BU of 8beg by Molmil
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
8DIJ
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BU of 8dij by Molmil
NMR Structure of Streptococcal Protein GB1 Backbone Modified Variant: beta-ACPC24, beta-3-Lys28, beta-3-Lys31, beta-ACPC35
Descriptor: Immunoglobulin G-binding protein G
Authors:Rao, S.R, Reinert, Z.E.
Deposit date:2022-06-29
Release date:2022-11-23
Last modified:2023-11-15
Method:SOLUTION NMR
Cite:Chemical Shifts of Artificial Monomers Used to Construct Heterogeneous-Backbone Protein Mimetics in Random Coil and Folded States.
Pept Sci (Hoboken), 115, 2023
8D12
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BU of 8d12 by Molmil
Crystal Structure of EcDsbA in a complex with 1-methyl-1H-pyrazol-4-amine
Descriptor: 1-methyl-1H-pyrazol-4-amine, COPPER (II) ION, Thiol:disulfide interchange protein DsbA
Authors:Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
Deposit date:2022-05-26
Release date:2022-12-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023
8CZM
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BU of 8czm by Molmil
Crystal Structure of EcDsbA in a complex with 4-bromo-1H-pyrazole
Descriptor: 4-bromo-1H-pyrazole, TRIETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA
Authors:Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
Deposit date:2022-05-25
Release date:2022-12-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023
8DG0
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BU of 8dg0 by Molmil
Crystal Structure of EcDsbA in a complex with Urea
Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, UREA
Authors:Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
Deposit date:2022-06-23
Release date:2022-12-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023
8CXD
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BU of 8cxd by Molmil
Crystal Structure of EcDsbA in a complex with phenylmethanol
Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, phenylmethanol
Authors:Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
Deposit date:2022-05-20
Release date:2022-12-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023
8CZN
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BU of 8czn by Molmil
Crystal Structure of EcDsbA in a complex with 1H-pyrrole-3-carboxylic acid
Descriptor: 1H-pyrrole-3-carboxylic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA
Authors:Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
Deposit date:2022-05-25
Release date:2022-12-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023
3ZNC
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BU of 3znc by Molmil
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
5CEA
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BU of 5cea by Molmil
Bd3460 Immunity Protein from Bdellovibrio bacteriovorus
Descriptor: Bd3460
Authors:Lovering, A.L, Cadby, I.T, Lambert, C, Sockett, R.E.
Deposit date:2015-07-06
Release date:2015-12-09
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Ankyrin-mediated self-protection during cell invasion by the bacterial predator Bdellovibrio bacteriovorus.
Nat Commun, 6, 2015
5CED
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BU of 5ced by Molmil
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
5CER
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BU of 5cer by Molmil
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
5CEC
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BU of 5cec by Molmil
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
5CEB
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BU of 5ceb by Molmil
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
5EQW
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BU of 5eqw by Molmil
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
1LVN
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BU of 1lvn by Molmil
CRYSTAL STRUCTURE OF E. COLI AMINE OXIDASE COMPLEXED WITH TRANYLCYPROMINE
Descriptor: CALCIUM ION, COPPER (II) ION, Copper amine oxidase
Authors:Wilmot, C.M, Phillips, S.E.
Deposit date:2002-05-28
Release date:2003-08-05
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Medical implications from the crystal structure of a copper-containing amine oxidase complexed with the antidepressant drug tranylcypromine.
Febs Lett., 576, 2004

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数据于2024-06-26公开中

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