Structure of PDB 2frv Chain J Binding Site BS03

Receptor Information
>2frv Chain J (length=530) Species: 879 (Megalodesulfovibrio gigas) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKIVVDPITRIEGHLRIEVEVEGGKIKNAWSMSTLFRGLEMILKGRDPRD
AQHFTQRACGVCTYVHALASVRAVDNCVGVKIPENATLMRNLTMGAQYMH
DHLVHFYHLHALDWVNVANALNADPAKAARLANDLSPKKTTTESLKAVQA
KVKALVESGQLGIFTNAYFLGGHPAYVLPAEVDLIATAHYLEALRVQVKA
ARAMAIFGAKNPHTQFTVVGGCTNYDSLRPERIAEFRKLYKEVREFIEQV
YITDLLAVAGFYKNWAGIGKTSNFLTCGEFPTDEYDLNSRYTPQGVIWGN
DLSKVDDFNPDLIEEHVKYSWYEGAGAHHPYKGVTKPKWTEFHGEDRYSW
MKAPRYKGEAFEVGPLASVLVAYAKKHEPTVKAVDLVLKTLGVGPEALFS
TLGRTAARGIQCLTAAQEVEVWLDKLEANVKAGKDDLYTDWQYPTESQGV
GFVNAPRGMLSHWIVQRGGKIENFQLVVPSTWNLGPRCAEGKLSAVEQAL
IGTPIADPKRPVEILRTVHSYDPCIACGVH
Ligand information
Ligand IDFCO
InChIInChI=1S/2CN.CO.Fe/c3*1-2;
InChIKeyVBQUCMTXYFMTTE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(#N)[Fe](=C=O)C#N
ACDLabs 10.04N#C\[Fe](C#N)=C=O
CACTVS 3.341O=C=[Fe](C#N)C#N
FormulaC3 Fe N2 O
NameCARBONMONOXIDE-(DICYANO) IRON
ChEMBL
DrugBank
ZINC
PDB chain2frv Chain J Residue 537 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2frv Crystal Structure of the Nickel-Iron Hydrogenase from Desulfovibrio Gigas
Resolution2.54 Å
Binding residue
(original residue number in PDB)		C68 A461 R463 V484 P485 S486 C533
Binding residue
(residue number reindexed from 1)		C62 A455 R457 V478 P479 S480 C527
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E18 C65 C68 H72 R463 S486 C530 C533
Catalytic site (residue number reindexed from 1) E12 C59 C62 H66 R457 S480 C524 C527
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
GO:0047806 cytochrome-c3 hydrogenase activity
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Cellular Component
External links
PDB RCSB:2frv, PDBe:2frv, PDBj:2frv
PDBsum2frv
PubMed
UniProtP12944|PHNL_MEGGA Periplasmic [NiFe] hydrogenase large subunit (Gene Name=hydB)

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