Structure of PDB 4ueq Chain S Binding Site BS05

Receptor Information
>4ueq Chain S (length=544) Species: 596151 (Solidesulfovibrio fructosivorans JJ]) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTPQSTFTGPIVVDPITRIEGHLRIMVEVENGKVKDAWSSSQLFRGLEII
LKGRDPRDAQHFTQRACGCCTYVHALASSRCVDDAVKVSIPANARMMRNL
VMASQYLHDHLVHFYHLHALDWVDVTAALKADPNKAAKLAASIAPARPGN
SAKALKAVQDKLKAFVESGQLGIFTNAYFLGGHKAYYLPPEVDLIATAHY
LEALHMQVKAASAMAILGGKNPHTQFTVVGGCSNYQGLTKDPLANYLALS
KEVCQFVNECYIPDLLAVAGFYKDWGGIGGTSNYLAFGEFATDDSSPEKH
LATSQFPSGVITGRDLGKVDNVDLGAIYEDVKYSWYAPGGDGKHPYDGVT
DPKYTKLDDKDHYSWMKAPRYKGKAMEVGPLARTFIAYAKGQPDFKKVVD
MVLGKLSVPATALHSTLGRTAARGIETAIVCANMEKWIKEMADSGAKDNT
LCAKWEMPEESKGVGLADAPRGALSHWIRIKGKKIDNFQLVVPSTWNLGP
RGAQGDKSPVEEALIGTPIADPKRPVEILRTVHAFDPCIACGVH
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 chain4ueq Chain S Residue 1554 [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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PDB4ueq [NiFe]-hydrogenases revisited: nickel-carboxamido bond formation in a variant with accrued O2-tolerance and a tentative re-interpretation of Ni-SI states.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		E53 L495 H549
Binding residue
(residue number reindexed from 1)		E48 L490 H544
Annotation score1
Enzymatic activity
Enzyme Commision number 1.12.2.1: cytochrome-c3 hydrogenase.
Gene Ontology
Molecular Function
GO:0008901 ferredoxin hydrogenase activity
GO:0016151 nickel cation binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4ueq, PDBe:4ueq, PDBj:4ueq
PDBsum4ueq
PubMed25780984
UniProtE1K247

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