Structure of PDB 1wui Chain L Binding Site BS03

Receptor Information
>1wui 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
AEGVGFVNAPRGGLSHWIRIEDGKIGNFQLVVPSTWTLGPRCDKNKLSPV
EASLIGTPVADAKRPVEILRTVHSFDPCIACGVH
Ligand information
Ligand IDNFC
InChIInChI=1S/CN.2CHO.Fe.Ni.O2/c3*1-2;;;1-2/h;2*1H;;;
InChIKeyCIUCFLVMTAQNSJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C(=O)[Fe](C=O)(C#N)O(=O)[Ni]
CACTVS 3.385[Ni][O](=O)[Fe](C=O)(C=O)C#N
CACTVS 3.385[Ni][O](=O)[Fe@](C=O)(C=O)C#N
FormulaC3 H2 Fe N Ni O4
NameNI-FE ACTIVE CENTER A-FORM
ChEMBL
DrugBank
ZINC
PDB chain1wui 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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PDB1wui Activation process of [NiFe] hydrogenase elucidated by high-resolution X-Ray analyses: conversion of the ready to the unready state
Resolution1.04 Å
Binding residue
(original residue number in PDB)		C81 V83 C84 H88 P478 R479 L482 V500 P501 S502 C546 C549
Binding residue
(residue number reindexed from 1)		C63 V65 C66 H70 P460 R461 L464 V482 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
View graph for
Cellular Component
External links
PDB RCSB:1wui, PDBe:1wui, PDBj:1wui
PDBsum1wui
PubMed16271886
UniProtP21852|PHNL_NITV9 Periplasmic [NiFe] hydrogenase large subunit (Gene Name=hydB)

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