Structure of PDB 4wf5 Chain B Binding Site BS02

Receptor Information
>4wf5 Chain B (length=188) Species: 469008 (Escherichia coli BL21(DE3)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKL
PEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQ
TIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGV
PAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEK
Ligand information
Ligand IDCU
InChIInChI=1S/Cu/q+2
InChIKeyJPVYNHNXODAKFH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Cu+2]
CACTVS 3.341[Cu++]
FormulaCu
NameCOPPER (II) ION
ChEMBL
DrugBankDB14552
ZINC
PDB chain4wf5 Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wf5 Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		A1 E4
Binding residue
(residue number reindexed from 1)		A1 E4
Annotation score1
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

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:4wf5, PDBe:4wf5, PDBj:4wf5
PDBsum4wf5
PubMed25556635
UniProtA0A0H2UL03

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