Structure of PDB 3cus Chain S Binding Site BS02

Receptor Information
>3cus Chain S (length=544) Species: 878 (Solidesulfovibrio fructosivorans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTPQSTFTGPIVVDPITRIEGHLRIMVEVENGKVKDAWSSSQLFRGLEII
LKGRDPRDAQHFTQRACGICTYVHALASSRCVDDAVKVSIPANARMMRNL
VMASQYLHDHLVHFYHFHALDWVDVTAALKADPNKAAKLAASIAPARPGN
SAKALKAVQDKLKAFVESGQLGIFTNAYFLGGHKAYYLPPEVDLIATAHY
LEALHMQVKAASAMAILGGKNPHTQFTVVGGCSNYQGLTKDPLANYLALS
KEVCQFVNECYIPDLLAVAGFYKDWGGIGGTSNYLAFGEFATDDSSPEKH
LATSQFPSGVITGRDLGKVDNVDLGAIYEDVKYSWYAPGGDGKHPYDGVT
DPKYTKLDDKDHYSWMKAPRYKGKAMEVGPLARTFIAYAKGQPDFKKVVD
MVLGKLSVPATALHSTLGRTAARGIETAIVCANMEKWIKEMADSGAKDNT
LCAKWEMPEESKGVGLADAPRGALSHWIRIKGKKIDNFQLVVPSTWNLGP
RGAQGDKSPVEEALIGTPIADPKRPVEILRTVHAFDPCIACGVH
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 chain3cus Chain S Residue 550 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cus Experimental approaches to kinetics of gas diffusion in hydrogenase
Resolution2.2 Å
Binding residue
(original residue number in PDB)		C75 V78 H79 R476 L479 V497 P498 S499 C543 C546
Binding residue
(residue number reindexed from 1)		C70 V73 H74 R471 L474 V492 P493 S494 C538 C541
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

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Molecular Function
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Cellular Component
External links
PDB RCSB:3cus, PDBe:3cus, PDBj:3cus
PDBsum3cus
PubMed18685111
UniProtP18188|PHNL_SOLFR Periplasmic [NiFe] hydrogenase large subunit (Gene Name=hydB)

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