Structure of PDB 4wf5 Chain A Binding Site BS02

Receptor Information

>4wf5 Chain A (length=188) Species: 469008 (Escherichia coli BL21(DE3))

AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKL
PEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQ
TIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGV
PAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEK

Ligand information

• Ligand ID: WF4
• InChI: InChI=1S/C12H8F3NO2S/c1-6-9(11(17)18)19-10(16-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H,17,18)
• InChIKey: DRFFZMPSUPHSJN-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Cc1nc(sc1C(O)=O)c2ccc(cc2)C(F)(F)F
  ACDLabs 12.01: FC(F)(F)c2ccc(c1nc(c(s1)C(=O)O)C)cc2
  OpenEye OEToolkits 1.9.2: Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)O
• Formula: C12 H8 F3 N O2 S
• Name: 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
• ZINC: ZINC000000121884
• PDB chain: 4wf5 Chain A Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4wf5 Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA.
• Resolution: 1.45 Å
• Binding residue (original residue number in PDB): H32 Q35 F36 L40
• Binding residue (residue number reindexed from 1): H32 Q35 F36 L40
• Annotation score: 1
• Binding affinity: MOAD: Kd=777uM

Enzymatic activity

• Enzyme Commision number: 1.8.4.2: protein-disulfide reductase (glutathione).

Gene Ontology

Molecular Function

• GO:0015036 disulfide oxidoreductase activity
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding

Cellular Component

• GO:0042597 periplasmic space

External links

• PDB: RCSB:4wf5, PDBe:4wf5, PDBj:4wf5
• PDBsum: 4wf5
• PubMed: 25556635
• UniProt: A0A0H2UL03