Structure of PDB 3whn Chain B Binding Site BS02

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 IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain3whn Chain B Residue 202 [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)		N15 R131
Binding residue
(residue number reindexed from 1)		N12 R128
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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