Structure of PDB 7xk7 Chain B Binding Site BS03

Receptor Information
>7xk7 Chain B (length=412) Species: 345073 (Vibrio cholerae O395) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLKKFLEDIEHHFEPGGKHEKWFALYEAAATLFYTPGLVTKRSSHVRDSV
DLKRIMIMVWLAVFPAMFWGMYNAGGQAIAALNHLYSGDQLAAIVAGNWH
YWLTEMLGGTMSSDAGWGSKMLLGATYFLPIYATVFIVGGFWEVLFCMVR
KHEVNEGFFVTSILFALIVPPTLPLWQAALGITFGVVVAKEVFGGTGRNF
LNPALAGRAFLFFAYPAQISGDLVWTAADGYSGATALSQWAQGGAGALIN
NATGQTITWMDAFIGNIPGSIGEVSTLALMIGAAFIVYMGIASWRIIGGV
MIGMILLSTLFNVIGSDTNAMFNMPWHWHLVLGGFAFGMFFMATDPVSAS
FTNSGKWAYGILIGVMCVLIRVVNPAYPEGMMLAILFANLFAPLFDHVVV
ERNIKRRLARYG
Ligand information
Ligand IDIQT
InChIInChI=1S/C25H39NO5/c1-4-6-7-8-9-12-15-21-22(30-21)16-13-10-11-14-19(27)17-23(28)26-20-18-25(3,5-2)31-24(20)29/h10-11,13-14,18-19,21-22,27H,4-9,12,15-17H2,1-3H3,(H,26,28)/b13-10+,14-11?/t19-,21+,22-,25-/m0/s1
InChIKeyOXOAWIMFJLEQMT-JFWAKSGWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCC[C@H]1O[C@H]1C\C=C\C=C/[C@H](O)CC(=O)NC2=C[C@](C)(CC)OC2=O
OpenEye OEToolkits 2.0.7CCCCCCCC[C@@H]1[C@@H](O1)CC=CC=C[C@@H](CC(=O)NC2=C[C@](OC2=O)(C)CC)O
OpenEye OEToolkits 2.0.7CCCCCCCCC1C(O1)CC=CC=CC(CC(=O)NC2=CC(OC2=O)(C)CC)O
CACTVS 3.385CCCCCCCC[CH]1O[CH]1CC=CC=C[CH](O)CC(=O)NC2=C[C](C)(CC)OC2=O
FormulaC25 H39 N O5
NameKorormicin
ChEMBL
DrugBank
ZINC
PDB chain7xk7 Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7xk7 Cryo-EM structures of Na + -pumping NADH-ubiquinone oxidoreductase from Vibrio cholerae.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L33 K54 G141 F142 V145 L146 E157 F160
Binding residue
(residue number reindexed from 1)		L32 K53 G140 F141 V144 L145 E156 F159
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7xk7, PDBe:7xk7, PDBj:7xk7
PDBsum7xk7
PubMed35882843
UniProtA5F5X0|NQRB_VIBC3 Na(+)-translocating NADH-quinone reductase subunit B (Gene Name=nqrB)

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