Structure of PDB 8a1u Chain B Binding Site BS03

Receptor Information
>8a1u Chain B (length=395) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HEKWFALYEAAATLFYTPGLVTKRSSHVRDSVDLKRIMIMVWLAVFPAMF
WGMYNAGGQAIAALNHLYSGDQLAAIVAGNWHYWLTEMLGGTMSSDAGWG
SKMLLGATYFLPIYATVFIVGGFWEVLFCMVRKHEVNEGFFVTSILFALI
VPPTLPLWQAALGITFGVVVAKEVFGGTGRNFLNPALAGRAFLFFAYPAQ
ISGDLVWTAADGYSGATALSQWAQGGAGALINNATGQTITWMDAFIGNIP
GSIGEVSTLALMIGAAFIVYMGIASWRIIGGVMIGMILLSTLFNVIGSDT
NAMFNMPWHWHLVLGGFAFGMFFMATDPVSASFTNSGKWAYGILIGVMCV
LIRVVNPAYPEGMMLAILFANLFAPLFDHVVVERNIKRRLARYGK
Ligand information
Ligand IDUQ2
InChIInChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+
InChIKeySQQWBSBBCSFQGC-JLHYYAGUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(C(=O)C(=C(C1=O)OC)OC)C\C=C(/C)\CCC=C(C)C
ACDLabs 10.04O=C1C(=C(C(=O)C(OC)=C1OC)C)C\C=C(/C)CC\C=C(/C)C
CACTVS 3.341COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)CCC=C(C)C
CACTVS 3.341COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)CCC=C(C)C
OpenEye OEToolkits 1.5.0CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)C
FormulaC19 H26 O4
NameUBIQUINONE-2
ChEMBLCHEMBL1236595
DrugBankDB08690
ZINCZINC000001532641
PDB chain8a1u Chain B Residue 507 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8a1u Conformational coupling of redox-driven Na + -translocation in Vibrio cholerae NADH:quinone oxidoreductase.
Resolution2.86 Å
Binding residue
(original residue number in PDB)		L26 G141 F142 V145 V155 N156 E157 F160
Binding residue
(residue number reindexed from 1)		L7 G122 F123 V126 V136 N137 E138 F141
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
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8a1u, PDBe:8a1u, PDBj:8a1u
PDBsum8a1u
PubMed37710014
UniProtQ9KPS2|NQRB_VIBCH Na(+)-translocating NADH-quinone reductase subunit B (Gene Name=nqrB)

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