3BCI
 
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3L9U
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3L9V
 | | 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
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3L9S
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3BCK
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3BD2
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1V58
 | | 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
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1V57
 | | 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: | 2024-04-03 | | 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
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4KH3
 | | 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
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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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6DPS
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5EK5
 | | 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
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6DNU
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6BR4
 | | 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
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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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7S1F
 | | 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 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates
Chemrxiv, 2022
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7S1C
 | | 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 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.949 Å) | | Cite: | Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates
Chemrxiv, 2022
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7S1L
 | | 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 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.623 Å) | | Cite: | Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates
Chemrxiv, 2022
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6PBU
 | | 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
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8E7F
 | | Crystal structure of the autotransporter Ssp from Serratia marcescens. | | Descriptor: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, Extracellular serine protease, ... | | Authors: | Hor, L, Pilapitiya, A, Panjikar, S, Paxman, J.J, Heras, B. | | Deposit date: | 2022-08-23 | | Release date: | 2023-03-08 | | Last modified: | 2023-03-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of a subtilisin-like autotransporter passenger domain reveals insights into its cytotoxic function.
Nat Commun, 14, 2023
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8U1Y
 | | E.coli DsbA in complex with N-(4-(thiophen-3-yl)benzyl)cyclohexanamine | | Descriptor: | COPPER (II) ION, Thiol:disulfide interchange protein DsbA, ~{N}-[(4-thiophen-3-ylphenyl)methyl]cyclohexanamine | | Authors: | Wang, G, Heras, B. | | Deposit date: | 2023-09-04 | | Release date: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Two-mode inhibition of DsbA: combination of two site-specific inhibitors enhances virulence inhibition in Salmonella enterica serovar Typhimurium
To Be Published
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6BEA
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4WF5
 | | 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
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4WEY
 | | 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
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4WF4
 | | Crystal structure of E.Coli DsbA co-crystallised in complex with compound 4 | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid, 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: | 2014-09-12 | | Release date: | 2015-01-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 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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