Structure of PDB 6pml Chain B Binding Site BS01

Receptor Information
>6pml Chain B (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 IDOR4
InChIInChI=1S/C17H14O4/c18-17(19)8-13-11-21-16-9-14(6-7-15(13)16)20-10-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2,(H,18,19)
InChIKeyVJEZHKLENQLLAZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)COc2ccc3c(c2)occ3CC(=O)O
CACTVS 3.385OC(=O)Cc1coc2cc(OCc3ccccc3)ccc12
ACDLabs 12.01C(O)(Cc1c3c(oc1)cc(OCc2ccccc2)cc3)=O
FormulaC17 H14 O4
Name[6-(benzyloxy)-1-benzofuran-3-yl]acetic acid
ChEMBL
DrugBank
ZINC
PDB chain6pml Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pml The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F29 G65
Binding residue
(residue number reindexed from 1)		F29 G65
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:6pml, PDBe:6pml, PDBj:6pml
PDBsum6pml
PubMed31635355
UniProtP0AEG4|DSBA_ECOLI Thiol:disulfide interchange protein DsbA (Gene Name=dsbA)

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