Structure of PDB 6i0d Chain B Binding Site BS02

Receptor Information
>6i0d Chain B (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 IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain6i0d Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6i0d Key role of quinone in the mechanism of respiratory complex I.
Resolution3.6 Å
Binding residue
(original residue number in PDB)		G64 R65 G66 K75 N92 D94 G183 E184 N219 N220 T223 L402
Binding residue
(residue number reindexed from 1)		G63 R64 G65 K74 N91 D93 G182 E183 N218 N219 T222 L401
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:6i0d, PDBe:6i0d, PDBj:6i0d
PDBsum6i0d
PubMed32811817
UniProtQ56222|NQO1_THET8 NADH-quinone oxidoreductase subunit 1 (Gene Name=nqo1)

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