Structure of PDB 8a1y Chain B Binding Site BS03

Receptor Information
>8a1y Chain B (length=412) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKKFLEDIEHHFEPGGKHEKWFALYEAAATLFYTPGLVTKRSSHVRDSVD
LKRIMIMVWLAVFPAMFWGMYNAGGQAIAALNHLYSGDQLAAIVAGNWHY
WLTEMLGGTMSSDAGWGSKMLLGATYFLPIYATVFIVGGFWEVLFCMVRK
HEVNEGFFVTSILFALIVPPTLPLWQAALGITFGVVVAKEVFGGTGRNFL
NPALAGRAFLFFAYPAQISGDLVWTAADGYSGATALSQWAQGGAGALINN
ATGQTITWMDAFIGNIPGSIGEVSTLALMIGAAFIVYMGIASWRIIGGVM
IGMILLSTLFNVIGSDTNAMFNMPWHWHLVLGGFAFGMFFMATDPVSASF
TNSGKWAYGILIGVMCVLIRVVNPAYPEGMMLAILFANLFAPLFDHVVVE
RNIKRRLARYGK
Ligand information
Ligand IDHQO
InChIInChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3
InChIKeyNZPACTGCRWDXCJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]
OpenEye OEToolkits 1.5.0CCCCCCCc1cc(c2ccccc2[n+]1[O-])O
ACDLabs 10.04[O-][n+]2c1ccccc1c(O)cc2CCCCCCC
FormulaC16 H21 N O2
Name2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE;
2-HEPTYL-1-OXY-QUINOLIN-4-OL
ChEMBLCHEMBL1233401
DrugBankDB07918
ZINCZINC000001529909
PDB chain8a1y Chain B Residue 607 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8a1y Conformational coupling of redox-driven Na + -translocation in Vibrio cholerae NADH:quinone oxidoreductase.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		L33 K54 M57 V145 E157 F160
Binding residue
(residue number reindexed from 1)		L31 K52 M55 V143 E155 F158
Annotation score1
Enzymatic activity
Enzyme Commision number 7.2.1.1: NADH:ubiquinone reductase (Na(+)-transporting).
Gene Ontology
Molecular Function
GO:0010181 FMN binding
GO:0016655 oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor
GO:1902444 riboflavin binding
Biological Process
GO:0006814 sodium ion transport
GO:0022904 respiratory electron transport chain
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8a1y, PDBe:8a1y, PDBj:8a1y
PDBsum8a1y
PubMed37710014
UniProtA5F5X0|NQRB_VIBC3 Na(+)-translocating NADH-quinone reductase subunit B (Gene Name=nqrB)

[Back to BioLiP]