Structure of PDB 4u9i Chain S Binding Site BS01

Receptor Information
>4u9i Chain S (length=265) Species: 883 (Nitratidesulfovibrio vulgaris str. 'Miyazaki F') [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPRRPSVVYLHNAECTGCSESVLRAFEPYIDTLILDTLSLDYHETIMAAA
GDAAEAALEQAVNSPHGFIAVVEGGIPTAANGIYGKVANHTMLDICSRIL
PKAQAVIAYGTCATFGGVQAAKPNPTGAKGVNDALKHLGVKAINIAGCPP
NPYNLVGTIVYYLKNKAAPELDSLNRPTMFFGQTVHEQCPRLPHFDAGEF
APSFESEEARKGWCLYELGCKGPVTMNNCPKIKFNQTNWPVDAGHPCIGC
SEPDFWDAMTPFYQN
Ligand information
Ligand IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain4u9i Chain S Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4u9i Hydrogens detected by subatomic resolution protein crystallography in a [NiFe] hydrogenase.
Resolution1.06 Å
Binding residue
(original residue number in PDB)		E16 C17 C20 G112 C114 C150 P151
Binding residue
(residue number reindexed from 1)		E14 C15 C18 G110 C112 C148 P149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C222 C231
Catalytic site (residue number reindexed from 1) C220 C229
Enzyme Commision number 1.12.2.1: cytochrome-c3 hydrogenase.
Gene Ontology
Molecular Function
GO:0008901 ferredoxin hydrogenase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0047806 cytochrome-c3 hydrogenase activity
GO:0051536 iron-sulfur cluster binding
GO:0051538 3 iron, 4 sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0009061 anaerobic respiration
Cellular Component
GO:0009375 ferredoxin hydrogenase complex
GO:0016020 membrane
GO:0042597 periplasmic space
GO:0044569 [Ni-Fe] hydrogenase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4u9i, PDBe:4u9i, PDBj:4u9i
PDBsum4u9i
PubMed25624102
UniProtP21853|PHNS_NITV9 Periplasmic [NiFe] hydrogenase small subunit (Gene Name=hydA)

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