Structure of PDB 3v8q Chain A Binding Site BS01

Receptor Information
>3v8q Chain A (length=257) Species: 1639 (Listeria monocytogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLS
AFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKYQKVSYPL
LKTTVKYGEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMST
PSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHV
VSLQPVNDKDFQISVDELSILHRDVQEIRYEVSAKKIHFARFRSFPFWRR
VHDSFIE
Ligand information
Ligand ID5N5
InChIInChI=1S/C10H14N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1
InChIKeyGVSGUDGNTHCZHI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN)O)O)N
ACDLabs 12.01n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN)N
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN)O)O)N
CACTVS 3.370NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
FormulaC10 H14 N6 O3
Name5'-amino-5'-deoxyadenosine
ChEMBLCHEMBL302376
DrugBank
ZINCZINC000003814316
PDB chain3v8q Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3v8q Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Resolution2.37 Å
Binding residue
(original residue number in PDB)		N122 E123 Y163 S166
Binding residue
(residue number reindexed from 1)		N116 E117 Y157 S160
Annotation score2
Enzymatic activity
Enzyme Commision number 2.7.1.23: NAD(+) kinase.
Gene Ontology
Molecular Function
GO:0003951 NAD+ kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0046872 metal ion binding
GO:0051287 NAD binding
Biological Process
GO:0006741 NADP biosynthetic process
GO:0016310 phosphorylation
GO:0019674 NAD metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3v8q, PDBe:3v8q, PDBj:3v8q
PDBsum3v8q
PubMed22608967
UniProtQ8Y8D7|NADK1_LISMO NAD kinase 1 (Gene Name=nadK1)

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