Structure of PDB 3ias Chain 1 Binding Site BS01

Receptor Information
>3ias Chain 1 (length=437) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGPILSGLDPRFERTLYAHVGKEGSWTLDYYLRHGGYETAKRVLKEKTPD
EVIEEVKRSGLRGRGGAGFPTGLKWSFMPKDDGKQHYLICNADESEPGSF
KDRYILEDVPHLLIEGMILAGYAIRATVGYIYVRGEYRRAADRLEQAIKE
ARARGYLGKNLFGTDFSFDLHVHRGAGAYICGEETALMNSLEGLRANPRL
KPPFPAQSGLWGKPTTINNVETLASVVPIMERGADWFAQMGTEQSKGMKL
YQISGPVKRPGVYELPMGTTFRELIYEWAGGPLEPIQAIIPGGSSTPPLP
FTEEVLDTPMSYEHLQAKGSMLGTGGVILIPERVSMVDAMWNLTRFYAHE
SCGKCTPCREGVAGFMVNLFAKIGTGQGEEKDVENLEALLPLIEGRSFCP
LADAAVWPVKGSLRHFKDQYLALAREKRPVPRPSLWR
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 1 Residue 439 [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)		P199 S352 C353 G354 K355 C356 C359 F399 C400 L402 A403
Binding residue
(residue number reindexed from 1)		P198 S351 C352 G353 K354 C355 C358 F398 C399 L401 A402
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.-
Gene Ontology
Molecular Function
GO:0008137 NADH dehydrogenase (ubiquinone) activity
GO:0010181 FMN binding
GO:0046872 metal ion binding
GO:0048038 quinone binding
GO:0051287 NAD binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0045271 respiratory chain complex I

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ias, PDBe:3ias, PDBj:3ias
PDBsum3ias
PubMed19635800
UniProtQ56222|NQO1_THET8 NADH-quinone oxidoreductase subunit 1 (Gene Name=nqo1)

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