Structure of PDB 3whn Chain B Binding Site BS01

Receptor Information
>3whn Chain B (length=133) Species: 882 (Nitratidesulfovibrio vulgaris str. Hildenborough) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVLVKWSEDLANLPSIDTQHKRLVDYINDLYRAARRRDMDKAREVFDALK
NYAVEHFGYEERLFADYAYPEATRHKEIHRRFVETVLKWEKQLAAGDPEV
VMTTLRGLVDWLVNHHMKEDKKYEAYLRERGVS
Ligand information
Ligand IDCFO
InChIInChI=1S/ClH.2Fe.O/h1H;;;/q;;+1;/p-1
InChIKeyKBTPJIQAZMMQJH-UHFFFAOYSA-M
SMILES
SoftwareSMILES
CACTVS 3.341Cl[Fe]O[Fe]
OpenEye OEToolkits 1.5.0O([Fe])[Fe]Cl
FormulaCl Fe2 O
NameCHLORO DIIRON-OXO MOIETY
ChEMBL
DrugBank
ZINC
PDB chain3whn Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3whn H2O2-dependent substrate oxidation by an engineered diiron site in a bacterial hemerythrin.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H23 H59 F60 E63 H78 H82 H119 M120 D123
Binding residue
(residue number reindexed from 1)		H20 H56 F57 E60 H75 H79 H116 M117 D120
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3whn, PDBe:3whn, PDBj:3whn
PDBsum3whn
PubMed24400317
UniProtQ726F3

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