Structure of PDB 7l76 Chain A Binding Site BS01

Receptor Information
>7l76 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 IDXPV
InChIInChI=1S/C16H12O3/c17-16(18)9-13-10-19-15-8-12(6-7-14(13)15)11-4-2-1-3-5-11/h1-8,10H,9H2,(H,17,18)
InChIKeyUIXZLSWUYGJHOL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)Cc1coc2cc(ccc12)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc3c(c2)occ3CC(=O)O
ACDLabs 12.01O=C(O)Cc1coc2cc(ccc12)c3ccccc3
FormulaC16 H12 O3
Name(6-phenyl-1-benzofuran-3-yl)acetic acid
ChEMBLCHEMBL4860222
DrugBank
ZINC
PDB chain7l76 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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PDB7l76 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.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		Q35 F36 Q164 T168 M171
Binding residue
(residue number reindexed from 1)		Q35 F36 Q164 T168 M171
Annotation score1
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:7l76, PDBe:7l76, PDBj:7l76
PDBsum7l76
PubMed34364222
UniProtP0AEG4|DSBA_ECOLI Thiol:disulfide interchange protein DsbA (Gene Name=dsbA)

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