Structure of PDB 4qtn Chain A Binding Site BS01

Receptor Information
>4qtn Chain A (length=235) Species: 546266 (Neisseria mucosa ATCC 25996) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSLAWWKRELFGGWTHFEAVWLLMFLGIQAVVFVFNPDSWLASVAAVTGI
LCVVFVGKGKISNYLFGLISVSLYAYVSYTFKLYGEMMLNLLVYVPVQFV
GFAMWRKHMALGETAETEEVKAKALTVRQWLLVVAASVVGTSVYIEWLHH
LGSALPTLDGVTVVVSIVAQVLMILRYREQWALWIVVNILTISLWAVAWF
KNGETSLPLLLMYVMYLCNSVYGYINWTKLVKRHS
Ligand information
Ligand IDNNR
InChIInChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1
InChIKeyJLEBZPBDRKPWTD-TURQNECASA-O
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)CO)O)O)C(=O)N
ACDLabs 10.04O=C(c1ccc[n+](c1)C2OC(C(O)C2O)CO)N
FormulaC11 H15 N2 O5
NameNicotinamide riboside;
3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium
ChEMBLCHEMBL438497
DrugBankDB14933
ZINCZINC000004096036
PDB chain4qtn Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qtn Crystal structure of the Vitamin B3 transporter PnuC
Resolution2.8 Å
Binding residue
(original residue number in PDB)		C53 V54 V57 Q171 W182 W185 N189
Binding residue
(residue number reindexed from 1)		C52 V53 V56 Q170 W181 W184 N188
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=6.85,Kd=142nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0034257 nicotinamide riboside transmembrane transporter activity
GO:0042802 identical protein binding
Biological Process
GO:0034258 nicotinamide riboside transport
GO:0070207 protein homotrimerization
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:4qtn, PDBe:4qtn, PDBj:4qtn
PDBsum4qtn
PubMed
UniProtD2ZZC1|PNUC_NEIMU Nicotinamide riboside transporter PnuC (Gene Name=pnuC)

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