Structure of PDB 2qsz Chain A Binding Site BS01

Receptor Information
>2qsz Chain A (length=188) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPRGSKTFIIGISGVTNSGKTTLAKNLQKHLPNCSVISQDDFFKPESEIE
TDKNGFLQYDVLEALNMEKMMSAISCWMESARHSVVSTEEIPILIIEGFL
LFNYKPLDTIWNRSYFLTIPYEECKRRRSTRVYQPPDSPGYFDGHVWPMY
LKYRQEMQDITWEVVYLDGTKSEEDLFLQVYEDLIQEL
Ligand information
Ligand IDNMN
InChIInChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1
InChIKeyDAYLJWODMCOQEW-TURQNECASA-O
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N
ACDLabs 10.04O=C(c1ccc[n+](c1)C2OC(C(O)C2O)COP(=O)(O)O)N
FormulaC11 H16 N2 O8 P
NameBETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE;
NICOTINAMIDE MONONUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000004228273
PDB chain2qsz Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qsz Nicotinamide Riboside Kinase Structures Reveal New Pathways to NAD(+).
Resolution1.9 Å
Binding residue
(original residue number in PDB)		T12 K16 D36 F39 Y55 D56 F100 R129 R132 Y134
Binding residue
(residue number reindexed from 1)		T16 K20 D40 F43 Y59 D60 F99 R128 R131 Y133
Annotation score3
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2qsz, PDBe:2qsz, PDBj:2qsz
PDBsum2qsz
PubMed17914902
UniProtQ9NWW6|NRK1_HUMAN Nicotinamide riboside kinase 1 (Gene Name=NMRK1)

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