Structure of PDB 1yq9 Chain I Binding Site BS03

Receptor Information
>1yq9 Chain I (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
DHLVHFYHLHALDWVNVANALNADPAKAARLANDLSPRKTTTESLKAVQA
KVKALVESGQLGIFTNAYFLGGHPAYVLPAEVDLIATAHYLEALRVQVKA
ARAMAIFGAKNPHTQFTVVGGCTNYDSLRPERIAEFRKLYKEVREFIEQV
YITDLLAVAGFYKNWAGIGKTSNFLTCGEFPTDEYDLNSRYTPQGVIWGN
DLSKVDDFNPDLIEEHVKYSWYEGADAHHPYKGVTKPKWTEFHGEDRYSW
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 chain1yq9 Chain I Residue 537 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1yq9 Structural differences between the ready and unready oxidized states of [NiFe] hydrogenases.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		C68 H72 R463 V484 P485 S486 C533
Binding residue
(residue number reindexed from 1)		C62 H66 R457 V478 P479 S480 C527
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
GO:0047806 cytochrome-c3 hydrogenase activity
Cellular Component
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1yq9, PDBe:1yq9, PDBj:1yq9
PDBsum1yq9
PubMed15803334
UniProtP12944|PHNL_MEGGA Periplasmic [NiFe] hydrogenase large subunit (Gene Name=hydB)

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