Structure of PDB 4wey Chain A Binding Site BS01

Receptor Information

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

AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKL
PEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQ
TIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGV
PAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEK

Ligand information

• Ligand ID: EG6
• InChI: InChI=1S/C15H13F3N2O4S/c1-7-11(12(22)20-10(6-21)14(23)24)25-13(19-7)8-2-4-9(5-3-8)15(16,17)18/h2-5,10,21H,6H2,1H3,(H,20,22)(H,23,24)
• InChIKey: YJGBVICLINVYSP-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NC(CO)C(=O)O
  CACTVS 3.385: Cc1nc(sc1C(=O)N[CH](CO)C(O)=O)c2ccc(cc2)C(F)(F)F
  CACTVS 3.385: Cc1nc(sc1C(=O)N[C@@H](CO)C(O)=O)c2ccc(cc2)C(F)(F)F
  ACDLabs 12.01: O=C(O)C(NC(=O)c1sc(nc1C)c2ccc(cc2)C(F)(F)F)CO
• Formula: C15 H13 F3 N2 O4 S
• Name: N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-serine
• PDB chain: 4wey Chain B Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4wey Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA.
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): H32 F36 T168 M171 F174
• Binding residue (residue number reindexed from 1): H32 F36 T168 M171 F174
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=3.50,Kd=318uM

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:4wey, PDBe:4wey, PDBj:4wey
• PDBsum: 4wey
• PubMed: 25556635
• UniProt: A0A0H2UL03