Structure of PDB 3ias Chain X Binding Site BS01

Receptor Information
>3ias Chain X (length=145) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EREGILFTTLEKLVAWGRSNSLWPATFGLACCAIEMMASTDARQADVMIV
AGRLSKKMAPVMRRVWEQMPDPKWVISMGACASSGGMFNNYAIVQNVDSV
VPVDVYVPGCPPRPEALIYAVMQLQKKVRGQAYNERGERLPPVAA
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 chain3ias Chain X Residue 182 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ias Structural basis for the mechanism of respiratory complex I
Resolution3.15 Å
Binding residue
(original residue number in PDB)		C45 C46 G82 R83 A110 C111 C140 P141
Binding residue
(residue number reindexed from 1)		C31 C32 G52 R53 A80 C81 C110 P111
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.-
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0008137 NADH dehydrogenase (ubiquinone) activity
GO:0046872 metal ion binding
GO:0048038 quinone binding
GO:0050136 NADH:ubiquinone reductase (non-electrogenic) activity
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0009060 aerobic respiration
GO:0015990 electron transport coupled proton transport
Cellular Component
GO:0005886 plasma membrane

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Cellular Component
External links
PDB RCSB:3ias, PDBe:3ias, PDBj:3ias
PDBsum3ias
PubMed19635800
UniProtQ56218|NQO6_THET8 NADH-quinone oxidoreductase subunit 6 (Gene Name=nqo6)

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