Structure of PDB 2ql6 Chain C Binding Site BS03

Receptor Information
>2ql6 Chain C (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 F 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)		K21 Q24 K25
Binding residue
(residue number reindexed from 1)		K20 Q23 K24
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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