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PDB: 116 results

6XSP
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BU of 6xsp by Molmil
Crystal structure of E.coli DsbA in complex with 2-(2,6-bis(3-methoxyphenyl)benzofuran-3-yl)acetic acid
Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, [2,6-bis(3-methoxyphenyl)-1-benzofuran-3-yl]acetic acid
Authors:Wang, G, Heras, B.
Deposit date:2020-07-15
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Elaboration of a benzofuran scaffold and evaluation of binding affinity and inhibition of Escherichia coli DsbA: A fragment-based drug design approach to novel antivirulence compounds.
Bioorg.Med.Chem., 45, 2021
6XSQ
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BU of 6xsq by Molmil
Crystal structure of E.coli DsbA in complex with 2-(6-(3-methoxyphenyl)-2-(4-methoxyphenyl)benzofuran-3-yl)acetic acid
Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, [6-(3-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid
Authors:Wang, G, Heras, B.
Deposit date:2020-07-16
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Elaboration of a benzofuran scaffold and evaluation of binding affinity and inhibition of Escherichia coli DsbA: A fragment-based drug design approach to novel antivirulence compounds.
Bioorg.Med.Chem., 45, 2021
6XT3
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Crystal structure of E.coli DsbA in complex with 3-(3-(carboxymethyl)-6-(3-methoxyphenyl)benzofuran-2-yl)benzoic acid
Descriptor: 3-[3-(carboxymethyl)-6-(3-methoxyphenyl)-1-benzofuran-2-yl]benzoic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA
Authors:Wang, G, Heras, B.
Deposit date:2020-07-17
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Elaboration of a benzofuran scaffold and evaluation of binding affinity and inhibition of Escherichia coli DsbA: A fragment-based drug design approach to novel antivirulence compounds.
Bioorg.Med.Chem., 45, 2021
1GW3
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BU of 1gw3 by Molmil
THE HELIX-HINGE-HELIX STRUCTURAL MOTIF IN HUMAN APOLIPOPROTEIN A-I DETERMINED BY NMR SPECTROSCOPY, 1 STRUCTURE
Descriptor: APOA-I
Authors:Wang, G, Sparrow, J.T, Cushley, R.J.
Deposit date:1997-06-04
Release date:1997-07-23
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:The helix-hinge-helix structural motif in human apolipoprotein A-I determined by NMR spectroscopy.
Biochemistry, 36, 1997
1GW4
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THE HELIX-HINGE-HELIX STRUCTURAL MOTIF IN HUMAN APOLIPOPROTEIN A-I DETERMINED BY NMR SPECTROSCOPY, 1 STRUCTURE
Descriptor: APOA-I
Authors:Wang, G, Sparrow, J.T, Cushley, R.J.
Deposit date:1997-06-04
Release date:1997-07-23
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:The helix-hinge-helix structural motif in human apolipoprotein A-I determined by NMR spectroscopy.
Biochemistry, 36, 1997
3H98
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BU of 3h98 by Molmil
Crystal structure of HCV NS5b 1b with (1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl) azolo[1,5-a]pyrimidine derivative
Descriptor: GLYCEROL, N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase
Authors:Wang, G, Lei, H, Wang, X, Das, D, Mackinnon, C, Montalbetti, C.A.G, Mears, R, Gai, X, Bailey, S, Ruhrmund, D, Hooi, L, Misialek, S, Rajagopalan, R, Cheng, R.K.Y, Barker, J.L, Felicetti, B, Stoycheva, A, Buckman, B, Kossen, K, Seiwert, S, Beigelmana, L.
Deposit date:2009-04-30
Release date:2009-10-13
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:HCV NS5B polymerase inhibitors 2: Synthesis and in vitro activity of (1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl) azolo[1,5-a]pyridine and azolo[1,5-a]pyrimidine derivatives.
Bioorg.Med.Chem.Lett., 19, 2009
6MK8
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BU of 6mk8 by Molmil
NMR structure of Database designed and improved anti-Staphylococcal peptide DFT503 bound to micelles
Descriptor: Anti-Staphylococcal peptide DFT503
Authors:Wang, G.
Deposit date:2018-09-25
Release date:2019-06-19
Last modified:2019-12-18
Method:SOLUTION NMR
Cite:Low cationicity is important for systemic in vivo efficacy of database-derived peptides against drug-resistant Gram-positive pathogens.
Proc.Natl.Acad.Sci.USA, 116, 2019
6NM3
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NMR structure of WW295
Descriptor: WW295 peptide
Authors:Wang, G, Zarena, D.
Deposit date:2019-01-10
Release date:2020-07-15
Last modified:2020-09-09
Method:SOLUTION NMR
Cite:Two distinct amphipathic peptide antibiotics with systemic efficacy.
Proc.Natl.Acad.Sci.USA, 117, 2020
6NM2
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NMR Structure of WW291
Descriptor: WW291 peptide
Authors:Wang, G, Zarena, D.
Deposit date:2019-01-10
Release date:2020-07-15
Last modified:2020-09-09
Method:SOLUTION NMR
Cite:The pi Configuration of the WWW Motif of a Short Trp-Rich Peptide Is Critical for Targeting Bacterial Membranes, Disrupting Preformed Biofilms, and Killing Methicillin-Resistant Staphylococcus aureus.
Biochemistry, 56, 2017
2F3A
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BU of 2f3a by Molmil
Solution structure of the LL-37-derived aurein 1.2 analog (LLAA) in membrane-mimetic micelles
Descriptor: aurein 1.2 analog
Authors:Wang, G, Li, X, Peterkofsky, A.
Deposit date:2005-11-19
Release date:2006-10-17
Last modified:2020-06-24
Method:SOLUTION NMR
Cite:NMR studies of aurein 1.2 analogs
BIOCHIM.BIOPHYS.ACTA, 1758, 2006
2FBS
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BU of 2fbs by Molmil
Solution structure of the LL-37 core peptide bound to detergent micelles
Descriptor: Antibacterial protein FALL-39, core peptide
Authors:Wang, G, Li, X.
Deposit date:2005-12-10
Release date:2006-05-23
Last modified:2022-03-09
Method:SOLUTION NMR
Cite:Solution Structures of Human LL-37 Fragments and NMR-Based Identification of a Minimal Membrane-Targeting Antimicrobial and Anticancer Region
J.Am.Chem.Soc., 128, 2006
5KI0
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BU of 5ki0 by Molmil
NMR structure of human antimicrobial peptide KAMP-19
Descriptor: Antimicrobial peptide KAMP-19
Authors:Wang, G.
Deposit date:2016-06-16
Release date:2016-11-23
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Membrane-Active Epithelial Keratin 6A Fragments (KAMPs) Are Unique Human Antimicrobial Peptides with a Non-alpha beta Structure.
Front Microbiol, 7, 2016
6PVZ
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BU of 6pvz by Molmil
E.coli DsbA in complex with benzofuran compound 28 ((6-benzyl-1-benzofuran-3-yl)acetic acid)
Descriptor: (6-benzyl-1-benzofuran-3-yl)acetic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA
Authors:Wang, G, Heras, B.
Deposit date:2019-07-21
Release date:2019-12-25
Last modified:2020-10-07
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors.
Molecules, 24, 2019
6PVY
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E.coli DsbA in complex with benzofuran compound 26 ([6-(3-methoxyphenoxy)-1-benzofuran-3-yl]acetic acid)
Descriptor: COPPER (II) ION, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
Authors:Wang, G, Heras, B.
Deposit date:2019-07-21
Release date:2019-12-25
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors.
Molecules, 24, 2019
1NH9
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BU of 1nh9 by Molmil
Crystal Structure of a DNA Binding Protein Mja10b from the hyperthermophile Methanococcus jannaschii
Descriptor: DNA-binding protein Alba
Authors:Wang, G, Bartlam, M, Guo, R, Yang, H, Xue, H, Liu, Y, Huang, L, Rao, Z.
Deposit date:2002-12-19
Release date:2003-12-23
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of a DNA binding protein from the hyperthermophilic euryarchaeon Methanococcus jannaschii
Protein Sci., 12, 2003
7TTV
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BU of 7ttv by Molmil
E.coli DsbA in complex with 4-phenyl-2-(3-phenylpropyl)thiazole-5-carboxylic acid
Descriptor: 4-phenyl-2-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA
Authors:Wang, G, Heras, B.
Deposit date:2022-02-02
Release date:2023-04-12
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Methyl probes in proteins for determining ligand binding mode in weak protein-ligand complexes.
Sci Rep, 12, 2022
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
2FCG
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BU of 2fcg by Molmil
Solution structure of the C-terminal fragment of human LL-37
Descriptor: Antibacterial protein FALL-39, core peptide
Authors:Wang, G, Li, X.
Deposit date:2005-12-12
Release date:2006-05-23
Last modified:2024-05-29
Method:SOLUTION NMR
Cite:Solution Structures of Human LL-37 Fragments and NMR-Based Identification of a Minimal Membrane-Targeting Antimicrobial and Anticancer Region.
J.Am.Chem.Soc., 128, 2006
2FBU
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BU of 2fbu by Molmil
Solution structure of the N-terminal fragment of human LL-37
Descriptor: Antibacterial protein FALL-39, core peptide
Authors:Wang, G, Li, X.
Deposit date:2005-12-10
Release date:2006-05-23
Last modified:2024-05-29
Method:SOLUTION NMR
Cite:Solution Structures of Human LL-37 Fragments and NMR-Based Identification of a Minimal Membrane-Targeting Antimicrobial and Anticancer Region
J.Am.Chem.Soc., 128, 2006
7LUI
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BU of 7lui by Molmil
Crystal structure of Vibrio cholerae DsbA in complex with bile salt taurocholate
Descriptor: GLYCEROL, TAUROCHOLIC ACID, Thiol:disulfide interchange protein DsbA
Authors:Wang, G, Heras, B.
Deposit date:2021-02-22
Release date:2021-12-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Selective Binding of Small Molecules to Vibrio cholerae DsbA Offers a Starting Point for the Design of Novel Antibacterials.
Chemmedchem, 17, 2022
7LSM
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BU of 7lsm by Molmil
Crystal structure of E.coli DsbA in complex with bile salt taurocholate
Descriptor: DI(HYDROXYETHYL)ETHER, TAUROCHOLIC ACID, Thiol:disulfide interchange protein DsbA
Authors:Wang, G, Heras, B.
Deposit date:2021-02-18
Release date:2021-12-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.786 Å)
Cite:Selective Binding of Small Molecules to Vibrio cholerae DsbA Offers a Starting Point for the Design of Novel Antibacterials.
Chemmedchem, 17, 2022
1VM5
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BU of 1vm5 by Molmil
Solution structure of micelle-bound aurein 1.2, an antimicrobial and anticancer peptide from an Australian frog
Descriptor: peptide A5 or aurein 1.2
Authors:Wang, G, Li, X.
Deposit date:2004-08-31
Release date:2004-12-07
Last modified:2023-12-27
Method:SOLUTION NMR
Cite:Correlation of Three-dimensional Structures with the Antibacterial Activity of a Group of Peptides Designed Based on a Nontoxic Bacterial Membrane Anchor.
J.Biol.Chem., 280, 2005
1VM3
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Solution structure of a membrane-targeting peptide designed based on the N-terminal sequence of E. coli enzyme IIA (Glucose)
Descriptor: peptide A3
Authors:Wang, G, Li, X.
Deposit date:2004-08-31
Release date:2004-12-07
Last modified:2023-12-27
Method:SOLUTION NMR
Cite:Correlation of Three-dimensional Structures with the Antibacterial Activity of a Group of Peptides Designed Based on a Nontoxic Bacterial Membrane Anchor.
J.Biol.Chem., 280, 2005
1VM2
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Solution structure of an anticancer peptide designed based on the N-terminal sequence of E. coli enzyme IIA (Glucose)
Descriptor: peptide A2
Authors:Wang, G, Li, X.
Deposit date:2004-08-31
Release date:2004-12-07
Last modified:2023-12-27
Method:SOLUTION NMR
Cite:Correlation of Three-dimensional Structures with the Antibacterial Activity of a Group of Peptides Designed Based on a Nontoxic Bacterial Membrane Anchor.
J.Biol.Chem., 280, 2005
1VM4
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Solution structure of an antibacterial and antitumor peptide designed based on the N-terminal membrane anchor of E. coli enzyme IIA (Glucose)
Descriptor: peptide A4
Authors:Wang, G, Li, X.
Deposit date:2004-08-31
Release date:2004-12-07
Last modified:2023-12-27
Method:SOLUTION NMR
Cite:Correlation of Three-dimensional Structures with the Antibacterial Activity of a Group of Peptides Designed Based on a Nontoxic Bacterial Membrane Anchor.
J.Biol.Chem., 280, 2005

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