Structure of PDB 4u9s Chain C Binding Site BS01

Receptor Information
>4u9s Chain C (length=219) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGHLRDKQSKILQVAGIEAKGSKQIVELFNKSIEPRLVDFNTGDFVEGDA
ANYDQRKAAKEASESIKLTAEQDKAKIQRRANVGVVYLVKDGDKTSKVIL
PVHGNGLWSMMYAFVAVETDGNTVSGLTYYEQGETPGLGGEVENPAWRAQ
WVGKKLFDENHKPAIKIVKGGAPQGSEHGVDGLSGATLTSNGVQNTFDFW
LGDMGFGPFLTKVRDGGLN
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 chain4u9s Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4u9s Structure of the V. cholerae Na+-pumping NADH:quinone oxidoreductase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L145 W146 T173 L176 G177 A224 T225 L226 T227
Binding residue
(residue number reindexed from 1)		L107 W108 T135 L138 G139 A186 T187 L188 T189
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
Cellular Component
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:4u9s, PDBe:4u9s, PDBj:4u9s
PDBsum4u9s
PubMed25471880
UniProtA5F5Y7|NQRC_VIBC3 Na(+)-translocating NADH-quinone reductase subunit C (Gene Name=nqrC)

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