Structure of PDB 2qt0 Chain A Binding Site BS02

Receptor Information
>2qt0 Chain A (length=179) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSKTFIIGISGVTNSGKTTLAKNLQKHLPNCSVISQDDFFKPESEIETD
KNGFLQYDVLEALNMEKMMSAISCWMESARHSVIPILIIEGFLLFNYKPL
DTIWNRSYFLTIPYEECKRRRSTRVYQPPDSPGYFDGHVWPMYLKYRQEM
QDITWEVVYLDGTKSEEDLFLQVYEDLIQ
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain2qt0 Chain A Residue 1102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2qt0 Nicotinamide Riboside Kinase Structures Reveal New Pathways to NAD(+).
Resolution1.92 Å
Binding residue
(original residue number in PDB)		T12 N13 G15 K16 T17 T18 D36 R128 R132 Y134 K172 E174
Binding residue
(residue number reindexed from 1)		T14 N15 G17 K18 T19 T20 D38 R120 R124 Y126 K164 E166
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2qt0, PDBe:2qt0, PDBj:2qt0
PDBsum2qt0
PubMed17914902
UniProtQ9NWW6|NRK1_HUMAN Nicotinamide riboside kinase 1 (Gene Name=NMRK1)

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