Structure of PDB 8dn0 Chain B Binding Site BS01

Receptor Information

>8dn0 Chain B (length=188) Species: 83333 (Escherichia coli K-12)

AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKL
PEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQ
TIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGV
PAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEK

Ligand information

• Ligand ID: SW0
• InChI: InChI=1S/C11H9FN2O2/c1-7-6-10(14-16-7)11(15)13-9-5-3-2-4-8(9)12/h2-6H,1H3,(H,13,15)
• InChIKey: VZLZHRVTOSUIPW-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1cc(no1)C(=O)Nc2ccccc2F
  CACTVS 3.385: Cc1onc(c1)C(=O)Nc2ccccc2F
  ACDLabs 12.01: Cc1cc(no1)C(=O)Nc1ccccc1F
• Formula: C11 H9 F N2 O2
• Name: N-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide
• ZINC: ZINC000008851708
• PDB chain: 8dn0 Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8dn0 E.coli DsbA in complex with N-(2-fluorophenyl)-5-methylisoxazole-3-carboxamide
• Resolution: 1.57 Å
• Binding residue (original residue number in PDB): E24 F26 C33 F36 E37 I42 S43 F93 P151 A152 Y178
• Binding residue (residue number reindexed from 1): E24 F26 C33 F36 E37 I42 S43 F93 P151 A152 Y178
• 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:8dn0, PDBe:8dn0, PDBj:8dn0
• PDBsum: 8dn0
• UniProt: P0AEG4|DSBA_ECOLI Thiol:disulfide interchange protein DsbA (Gene Name=dsbA)