Structure of PDB 3cur Chain I Binding Site BS03

Receptor Information
>3cur Chain I (length=545) Species: 878 (Solidesulfovibrio fructosivorans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPTPQSTFTGPIVVDPITRIEGHLRIMVEVENGKVKDAWSSSQLFRGLEI
ILKGRDPRDAQHFTQRACGMCTYVHALASSRCVDDAVKVSIPANARMMRN
LVMASQYLHDHLVHFYHMHALDWVDVTAALKADPNKAAKLAASIAPARPG
NSAKALKAVQDKLKAFVESGQLGIFTNAYFLGGHKAYYLPPEVDLIATAH
YLEALHMQVKAASAMAILGGKNPHTQFTVVGGCSNYQGLTKDPLANYLAL
SKEVCQFVNECYIPDLLAVAGFYKDWGGIGGTSNYLAFGEFATDDSSPEK
HLATSQFPSGVITGRDLGKVDNVDLGAIYEDVKYSWYAPGGDGKHPYDGV
TDPKYTKLDDKDHYSWMKAPRYKGKAMEVGPLARTFIAYAKGQPDFKKVV
DMVLGKLSVPATALHSTLGRTAARGIETAIVCANMEKWIKEMADSGAKDN
TLCAKWEMPEESKGVGLADAPRGALSHWIRIKGKKIDNFQLVVPSTWNLG
PRGAQGDKSPVEEALIGTPIADPKRPVEILRTVHAFDPCIACGVH
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 chain3cur Chain I Residue 550 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cur Experimental approaches to kinetics of gas diffusion in hydrogenase
Resolution2.4 Å
Binding residue
(original residue number in PDB)		C75 V78 H79 A474 P475 R476 L479 V497 P498 S499 C543 C546
Binding residue
(residue number reindexed from 1)		C71 V74 H75 A470 P471 R472 L475 V493 P494 S495 C539 C542
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:3cur, PDBe:3cur, PDBj:3cur
PDBsum3cur
PubMed18685111
UniProtP18188|PHNL_SOLFR Periplasmic [NiFe] hydrogenase large subunit (Gene Name=hydB)

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