Structure of PDB 1h2r Chain L Binding Site BS03

Receptor Information
>1h2r Chain L (length=534) Species: 883 (Nitratidesulfovibrio vulgaris str. 'Miyazaki F') [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSYSGPIVVDPVTRIEGHLRIEVEVENGKVKNAYSSSTLFRGLEIILKGR
DPRDAQHFTQRTCGVCTYTHALASTRCVDNAVGVHIPKNATYIRNLVLGA
QYLHDHIVHFYHLHALDFVDVTAALKADPAKAAKVASSISPRKTTAADLK
AVQDKLKTFVETGQLGPFTNAYFLGGHPAYYLDPETNLIATAHYLEALRL
QVKAARAMAVFGAKNPHTQFTVVGGVTCYDALTPQRIAEFEALWKETKAF
VDEVYIPDLLVVAAAYKDWTQYGGTDNFITFGEFPKDEYDLNSRFFKPGV
VFKRDFKNIKPFDKMQIEEHVRHSWYEGAEARHPWKGQTQPKYTDLHGDD
RYSWMKAPRYMGEPMETGPLAQVLIAYSQGHPKVKAVTDAVLAKLGVGPE
ALFSTLGRTAARGIETAVIAEYVGVMLQEYKDNIAKGDNVICAPWEMPKQ
AEGVGFVNAPRGGLSHWIRIEDGKIGNFQLVVPSTWTLGPRCDKNNVSPV
EASLIGTPVADAKRPVEILRTVHSFDPCIACGVH
Ligand information
Ligand IDNFE
InChIInChI=1S/2CO.Fe.Ni.H2OS.S/c2*1-2;;;1-2;/h;;;;1-2H;/q;;+1;;;/p-1
InChIKeyBWHVFYQLNHWUMU-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(=O)=[Fe](=C=O)(SO)S[Ni]
CACTVS 3.341OS[Fe](S[Ni])(=C=O)=C=O
CACTVS 3.341OS[Fe@](S[Ni])(=C=O)=C=O
FormulaC2 H Fe Ni O3 S2
NameNI-FE ACTIVE CENTER
ChEMBL
DrugBank
ZINC
PDB chain1h2r Chain L Residue 1004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1h2r Removal of the bridging ligand atom at the Ni-Fe active site of [NiFe] hydrogenase upon reduction with H2, as revealed by X-ray structure analysis at 1.4 A resolution.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		C81 C84 A477 R479 L482 P501 S502 C546 C549
Binding residue
(residue number reindexed from 1)		C63 C66 A459 R461 L464 P483 S484 C528 C531
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:1h2r, PDBe:1h2r, PDBj:1h2r
PDBsum1h2r
PubMed10378274
UniProtP21852|PHNL_NITV9 Periplasmic [NiFe] hydrogenase large subunit (Gene Name=hydB)

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