Structure of PDB 4u9h Chain L Binding Site BS02

Receptor Information
>4u9h Chain L (length=533) Species: 883 (Nitratidesulfovibrio vulgaris str. 'Miyazaki F') [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYSGPIVVDPVTRIEGHLRIEVEVENGKVKNAYSSSTLFRGLEIILKGRD
PRDAQHFTQRTCGVCTYTHALASTRCVDNAVGVHIPKNATYIRNLVLGAQ
YLHDHIVHFYHLHALDFVDVTAALKADPAKAAKVASSISPRKTTAADLKA
VQDKLKTFVESGQLGPFTNAYFLGGHPAYYLDPETNLIATAHYLEALRLQ
VKAARAMAVFGAKNPHTQFTVVGGVTCYDALTPQRIAEFEALWKETKAFV
DEVYIPDLLVVAAAYKDWTQYGGTDNFITFGEFPKDEYDLNSRFFKPGVV
FKRDFKNIKPFDKMQIEEHVRHSWYEGAEARHPWKGQTQPKYTDLHGDDR
YSWMKAPRYMGEPMETGPLAQVLIAYSQGHPKVKAVTDAVLAKLGVGPEA
LFSTLGRTAARGIETAVIAEYVGVMLQEYKDNIAKGDNVICAPWEMPKQA
EGVGFVNAPRGGLSHWIRIEDGKIGNFQLVVPSTWTLGPRCDKNKLSPVE
ASLIGTPVADAKRPVEILRTVHSFDPCIACGVH
Ligand information
Ligand IDNWN
InChIInChI=1S/2CN.CH3O.Fe.Ni.H/c3*1-2;;;/h;;2H,1H2;;;/q;;;;+2;-1
InChIKeyZUFDVORDBCYGRI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H-]([Fe](CO)(C#N)C#N)[Ni+2]
CACTVS 3.385[Ni++][H-][Fe](CO)(C#N)C#N
ACDLabs 12.01[Ni+2][H-][Fe](C#N)(C#N)CO
FormulaC3 H4 Fe N2 Ni O
Namehydrido[hydridonickel(2+)]bis(hydrocyanato-1kappaC)(hydroxymethyl)iron
ChEMBL
DrugBank
ZINC
PDB chain4u9h Chain L Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4u9h Hydrogens detected by subatomic resolution protein crystallography in a [NiFe] hydrogenase.
Resolution0.89 Å
Binding residue
(original residue number in PDB)		C81 C84 H88 P478 R479 V500 P501 S502 C546 C549
Binding residue
(residue number reindexed from 1)		C62 C65 H69 P459 R460 V481 P482 S483 C527 C530
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:4u9h, PDBe:4u9h, PDBj:4u9h
PDBsum4u9h
PubMed25624102
UniProtP21852|PHNL_NITV9 Periplasmic [NiFe] hydrogenase large subunit (Gene Name=hydB)

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