Structure of PDB 6pvy Chain A Binding Site BS01

Receptor Information
>6pvy Chain A (length=188) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKL
PEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQ
TIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGV
PAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEK
Ligand information
Ligand IDOZG
InChIInChI=1S/C17H14O5/c1-20-12-3-2-4-13(8-12)22-14-5-6-15-11(7-17(18)19)10-21-16(15)9-14/h2-6,8-10H,7H2,1H3,(H,18,19)
InChIKeyUOSYUXUYPKFRGA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2c(cc1c(c(CC(O)=O)co1)c2)Oc3cc(OC)ccc3
CACTVS 3.385COc1cccc(Oc2ccc3c(CC(O)=O)coc3c2)c1
OpenEye OEToolkits 2.0.7COc1cccc(c1)Oc2ccc3c(c2)occ3CC(=O)O
FormulaC17 H14 O5
Name[6-(3-methoxyphenoxy)-1-benzofuran-3-yl]acetic acid
ChEMBL
DrugBank
ZINC
PDB chain6pvy Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pvy The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		H32 Q35 F36 L40 V150 P151 T168 F174
Binding residue
(residue number reindexed from 1)		H32 Q35 F36 L40 V150 P151 T168 F174
Annotation score1
Binding affinityMOAD: Kd=639uM
PDBbind-CN: -logKd/Ki=3.19,Kd=639uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003756 protein disulfide isomerase activity
GO:0005515 protein binding
GO:0015035 protein-disulfide reductase activity
GO:0015036 disulfide oxidoreductase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0071236 cellular response to antibiotic
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6pvy, PDBe:6pvy, PDBj:6pvy
PDBsum6pvy
PubMed31635355
UniProtP0AEG4|DSBA_ECOLI Thiol:disulfide interchange protein DsbA (Gene Name=dsbA)

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