Structure of PDB 6pmf Chain A Binding Site BS01

Receptor Information

>6pmf Chain A (length=188) Species: 83333 (Escherichia coli K-12)

AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKL
PEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQ
TIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGV
PAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEK

Ligand information

• Ligand ID: LD9
• InChI: InChI=1S/C16H13NO3/c18-16(19)8-11-10-20-15-9-13(6-7-14(11)15)17-12-4-2-1-3-5-12/h1-7,9-10,17H,8H2,(H,18,19)
• InChIKey: OMQCVWMJZNPZAM-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)Nc2ccc3c(c2)occ3CC(=O)O
  CACTVS 3.385: OC(=O)Cc1coc2cc(Nc3ccccc3)ccc12
  ACDLabs 12.01: C(O)(Cc2coc3cc(Nc1ccccc1)ccc23)=O
• Formula: C16 H13 N O3
• Name: [6-(phenylamino)-1-benzofuran-3-yl]acetic acid
• PDB chain: 6pmf Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6pmf The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): H32 F36 P163 T168 M171
• Binding residue (residue number reindexed from 1): H32 F36 P163 T168 M171
• Annotation score: 1

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

External links

• PDB: RCSB:6pmf, PDBe:6pmf, PDBj:6pmf
• PDBsum: 6pmf
• PubMed: 31635355
• UniProt: P0AEG4|DSBA_ECOLI Thiol:disulfide interchange protein DsbA (Gene Name=dsbA)