Structure of PDB 2ql6 Chain K Binding Site BS01

Receptor Information
>2ql6 Chain K (length=179) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTFIIGISGVTNSGKTTLAKNLQKHLPNCSVISQDDFFKPESEIETDKNG
FLQYDVLEALNMEKMMSAISCWMESARHIPILIIEGFLLFNYKPLDTIWN
RSYFLTIPYEECKRRRSTRVYQPPDSPGYFDGHVWPMYLKYRQEMQDITW
EVVYLDGTKSEEDLFLQVYEDLIQELAKQ
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain2ql6 Chain K Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ql6 Crystal structure of human nicotinamide riboside kinase
Resolution2.7 Å
Binding residue
(original residue number in PDB)		N13 S14 G15 K16 T17 T18 R128
Binding residue
(residue number reindexed from 1)		N12 S13 G14 K15 T16 T17 R115
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:2ql6, PDBe:2ql6, PDBj:2ql6
PDBsum2ql6
PubMed17698003
UniProtQ9NWW6|NRK1_HUMAN Nicotinamide riboside kinase 1 (Gene Name=NMRK1)

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