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3BCI
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BU of 3bci by Molmil
Crystal Structure of Staphylococcus aureus DsbA
Descriptor: Disulfide bond protein A
Authors:Heras, B, Thony-Meyer, L, Martin, J.L.
Deposit date:2007-11-12
Release date:2007-12-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Staphylococcus aureus DsbA Does Not Have a Destabilizing Disulfide: A NEW PARADIGM FOR BACTERIAL OXIDATIVE FOLDING
J.Biol.Chem., 283, 2008
1V58
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BU of 1v58 by Molmil
Crystal Structure Of the Reduced Protein Disulfide Bond Isomerase DsbG
Descriptor: SULFATE ION, Thiol:disulfide interchange protein dsbG
Authors:Heras, B, Edeling, M.A, Schirra, H.J, Raina, S, Martin, J.L.
Deposit date:2003-11-21
Release date:2004-06-29
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal structures of the DsbG disulfide isomerase reveal an unstable disulfide
Proc.Natl.Acad.Sci.USA, 101, 2004
1V57
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BU of 1v57 by Molmil
Crystal Structure of the Disulfide Bond Isomerase DsbG
Descriptor: SULFATE ION, Thiol:disulfide interchange protein dsbG
Authors:Heras, B, Edeling, M.A, Schirra, H.J, Raina, S, Martin, J.L.
Deposit date:2003-11-21
Release date:2004-06-29
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structures of the DsbG disulfide isomerase reveal an unstable disulfide
Proc.Natl.Acad.Sci.USA, 101, 2004
3L9U
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BU of 3l9u by Molmil
Crystal Structure of Salmonella enterica serovar Typhimurium DsbL
Descriptor: Disulfide isomerase
Authors:Heras, B, Jarrott, R, Shouldice, S.R, Guncar, G.
Deposit date:2010-01-05
Release date:2010-03-09
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.568 Å)
Cite:Structural and functional characterization of three DsbA paralogues from Salmonella enterica serovar typhimurium
J.Biol.Chem., 285, 2010
3L9V
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BU of 3l9v by Molmil
Crystal Structure of Salmonella enterica serovar Typhimurium SrgA
Descriptor: 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, HEXAETHYLENE GLYCOL, O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL, ...
Authors:Heras, B, Jarrott, R, Shouldice, S.R, Guncar, G.
Deposit date:2010-01-05
Release date:2010-03-09
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.151 Å)
Cite:Structural and functional characterization of three DsbA paralogues from Salmonella enterica serovar typhimurium
J.Biol.Chem., 285, 2010
3L9S
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BU of 3l9s by Molmil
Crystal Structure of Salmonella enterica serovar Typhimurium DsbA
Descriptor: Thiol:disulfide interchange protein
Authors:Heras, B, Jarrott, R, Shouldice, S.R, Guncar, G.
Deposit date:2010-01-05
Release date:2010-03-09
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Structural and functional characterization of three DsbA paralogues from Salmonella enterica serovar typhimurium
J.Biol.Chem., 285, 2010
3BCK
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BU of 3bck by Molmil
Crystal Structure of Staphylococcus aureus DsbA T153V
Descriptor: Disulfide bond protein A
Authors:Heras, B, Thony-Meyer, L, Martin, J.L.
Deposit date:2007-11-13
Release date:2007-12-11
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Staphylococcus aureus DsbA Does Not Have a Destabilizing Disulfide: A NEW PARADIGM FOR BACTERIAL OXIDATIVE FOLDING
J.Biol.Chem., 283, 2008
3BD2
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BU of 3bd2 by Molmil
Crystal Structure of Staphylococcus aureus DsbA E96Q
Descriptor: Disulfide bond protein A
Authors:Heras, B, Thony-Meyer, L, Martin, J.L.
Deposit date:2007-11-13
Release date:2007-12-11
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Staphylococcus aureus DsbA Does Not Have a Destabilizing Disulfide: A NEW PARADIGM FOR BACTERIAL OXIDATIVE FOLDING
J.Biol.Chem., 283, 2008
4KH3
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BU of 4kh3 by Molmil
Structure of a bacterial self-associating protein
Descriptor: Antigen 43, MALONATE ION
Authors:Heras, B, Gee, C.L, Schembri, M.A, Totsika, M.
Deposit date:2013-04-30
Release date:2014-01-15
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The antigen 43 structure reveals a molecular Velcro-like mechanism of autotransporter-mediated bacterial clumping.
Proc.Natl.Acad.Sci.USA, 111, 2014
6BR4
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BU of 6br4 by Molmil
Crystal structure of Escherichia coli DsbA in complex with {N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine
Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, ~{N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine
Authors:Heras, B, Totsika, M, Paxman, J.J, Wang, G, Scanlon, M.J, Martin, J.L.
Deposit date:2017-11-29
Release date:2017-12-27
Last modified:2020-01-01
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Inhibition of Diverse DsbA Enzymes in Multi-DsbA Encoding Pathogens.
Antioxid. Redox Signal., 29, 2018
6BQX
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BU of 6bqx by Molmil
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
6DPS
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BU of 6dps by Molmil
Crystal Structure of Neisseria meningitidis DsbD n-terminal domain in the oxidised form
Descriptor: Thiol:disulfide interchange protein DsbD, ZINC ION
Authors:Heras, B, Smith, R.P, Paxman, J.J.
Deposit date:2018-06-09
Release date:2018-09-12
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2.556 Å)
Cite:Structural and biochemical insights into the disulfide reductase mechanism of DsbD, an essential enzyme for neisserial pathogens.
J. Biol. Chem., 293, 2018
6DNU
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BU of 6dnu by Molmil
Crystal Structure of Neisseria meningitidis DsbD c-terminal domain in the oxidised form
Descriptor: HEXAETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbD
Authors:Heras, B, Smith, R.P, Paxman, J.J.
Deposit date:2018-06-07
Release date:2018-09-12
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2.283 Å)
Cite:Structural and biochemical insights into the disulfide reductase mechanism of DsbD, an essential enzyme for neisserial pathogens.
J. Biol. Chem., 293, 2018
7S1C
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BU of 7s1c by Molmil
Crystal structure of E.coli DsbA in complex with compound MIPS-0001897 (compound 1)
Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, ~{N}-methyl-1-(3-thiophen-3-ylphenyl)methanamine
Authors:Heras, B, Scanlon, M.J, Martin, J.L, Sharma, P.
Deposit date:2021-09-02
Release date:2023-02-08
Method:X-RAY DIFFRACTION (1.949 Å)
Cite:Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates
Chemrxiv, 2022
7S1D
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BU of 7s1d by Molmil
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
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates
Chemrxiv, 2022
7S1F
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BU of 7s1f by Molmil
Crystal structure of E.coli DsbA in complex with compound MIPS-0001886 (compound 38)
Descriptor: 1-[(3-thiophen-3-ylphenyl)methyl]-3~{H}-pyrrol-2-one, COPPER (II) ION, GLYCEROL, ...
Authors:Heras, B, Scanlon, M.J, Martin, J.L, Caria, S.
Deposit date:2021-09-02
Release date:2023-02-08
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates
Chemrxiv, 2022
7S1L
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BU of 7s1l by Molmil
Crystal structure of E.coli DsbA in complex with compound MIPS-0001896 (compound 72)
Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, methyl cis-4-({[3-(thiophen-3-yl)benzyl]amino}methyl)cyclohexanecarboxylate
Authors:Heras, B, Scanlon, M.J, Martin, J.L, Caria, S.
Deposit date:2021-09-02
Release date:2023-02-08
Method:X-RAY DIFFRACTION (1.623 Å)
Cite:Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates
Chemrxiv, 2022
5EK5
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BU of 5ek5 by Molmil
STRUCTURAL CHARACTERIZATION OF IRMA FROM ESCHERICHIA COLI
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, FORMIC ACID, ...
Authors:Heras, B, Moriel, D.G, Paxman, J.J, Schembri, M.A.
Deposit date:2015-11-03
Release date:2016-03-09
Last modified:2016-07-13
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Molecular and Structural Characterization of a Novel Escherichia coli Interleukin Receptor Mimic Protein.
Mbio, 7, 2016
6PBU
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BU of 6pbu by Molmil
ClpP1 from Mycobacterium smegmatis
Descriptor: ATP-dependent Clp protease proteolytic subunit, MALONATE ION
Authors:Heras, B, Nagpal, J, Dougan, D.A.
Deposit date:2019-06-14
Release date:2019-12-18
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Molecular and structural insights into an asymmetric proteolytic complex (ClpP1P2) from Mycobacterium smegmatis.
Sci Rep, 9, 2019
4WF5
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BU of 4wf5 by Molmil
Crystal structure of E.Coli DsbA soaked with compound 4
Descriptor: 1,2-ETHANEDIOL, 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid, COPPER (II) ION, ...
Authors:Adams, L.A, Sharma, P, Mohanty, B, Ilyichova, O.V, Mulcair, M.D, Williams, M.L, Gleeson, E.C, Totsika, M, Doak, B.C, Caria, S, Rimmer, K, Shouldice, S.R, Vazirani, M, Headey, S.J, Plumb, B.R, Martin, J.L, Heras, B, Simpson, J.S, Scanlon, M.J.
Deposit date:2014-09-12
Release date:2015-01-21
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA.
Angew.Chem.Int.Ed.Engl., 54, 2015
4WEY
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BU of 4wey by Molmil
Crystal structure of E.Coli DsbA in complex with compound 17
Descriptor: 1,2-ETHANEDIOL, N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-serine, Thiol:disulfide interchange protein
Authors:Adams, L.A, Sharma, P, Mohanty, B, Ilyichova, O.V, Mulcair, M.D, Williams, M.L, Gleeson, E.C, Totsika, M, Doak, B.C, Caria, S, Rimmer, K, Shouldice, S.R, Vazirani, M, Headey, S.J, Plumb, B.R, Martin, J.L, Heras, B, Simpson, J.S, Scanlon, M.J.
Deposit date:2014-09-11
Release date:2015-01-21
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA.
Angew.Chem.Int.Ed.Engl., 54, 2015
2MBS
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BU of 2mbs by Molmil
NMR solution structure of oxidized KpDsbA
Descriptor: Thiol:disulfide interchange protein
Authors:Kurth, F, Rimmer, K, Premkumar, L, Mohanty, B, Duprez, W, Halili, M.A, Shouldice, S.R, Heras, B, Fairlie, D.P, Scanlon, M.J, Martin, J.L.
Deposit date:2013-08-03
Release date:2013-12-11
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Comparative Sequence, Structure and Redox Analyses of Klebsiella pneumoniae DsbA Show That Anti-Virulence Target DsbA Enzymes Fall into Distinct Classes.
Plos One, 8, 2013
6WHD
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BU of 6whd by Molmil
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
6DNV
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BU of 6dnv by Molmil
Crystal Structure of Neisseria meningitidis DsbD n-terminal domain in the reduced form
Descriptor: SULFATE ION, Thiol:disulfide interchange protein DsbD
Authors:Smith, R.P, Heras, B, Paxman, J.J.
Deposit date:2018-06-08
Release date:2018-09-12
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.603 Å)
Cite:Structural and biochemical insights into the disulfide reductase mechanism of DsbD, an essential enzyme for neisserial pathogens.
J. Biol. Chem., 293, 2018
6DNL
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BU of 6dnl by Molmil
Crystal Structure of Neisseria meningitidis DsbD c-terminal domain in the reduced form
Descriptor: ACETATE ION, Thiol:disulfide interchange protein DsbD, ZINC ION
Authors:Smith, R.P, Heras, B, Paxman, J.J.
Deposit date:2018-06-06
Release date:2018-09-12
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural and biochemical insights into the disulfide reductase mechanism of DsbD, an essential enzyme for neisserial pathogens.
J. Biol. Chem., 293, 2018

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