Structure of PDB 2qt1 Chain A Binding Site BS01

Receptor Information
>2qt1 Chain A (length=189) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVPRGSKTFIIGISGVTNSGKTTLAKNLQKHLPNCSVISQDDFFKPESEI
ETDKNGFLQYDVLEALNMEKMMSAISCWMESARHSVVSTEEIPILIIEGF
LLFNYKPLDTIWNRSYFLTIPYEECKRRRSTRVYQPPDSPGYFDGHVWPM
YLKYRQEMQDITWEVVYLDGTKSEEDLFLQVYEDLIQEL
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 chain2qt1 Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qt1 Nicotinamide Riboside Kinase Structures Reveal New Pathways to NAD(+).
Resolution1.32 Å
Binding residue
(original residue number in PDB)		D36 F39 Y55 D56 F100 R129 Y134
Binding residue
(residue number reindexed from 1)		D41 F44 Y60 D61 F100 R129 Y134
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.173: nicotinate riboside kinase.
2.7.1.22: ribosylnicotinamide kinase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0034317 nicotinate riboside kinase activity
GO:0046872 metal ion binding
GO:0050262 ribosylnicotinamide kinase activity
GO:0061769 ribosylnicotinate kinase activity
Biological Process
GO:0009435 NAD biosynthetic process
GO:0016310 phosphorylation
GO:0019363 pyridine nucleotide biosynthetic process
GO:0019674 NAD metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2qt1, PDBe:2qt1, PDBj:2qt1
PDBsum2qt1
PubMed17914902
UniProtQ9NWW6|NRK1_HUMAN Nicotinamide riboside kinase 1 (Gene Name=NMRK1)

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