Structure of PDB 3v8n Chain A Binding Site BS01

Receptor Information
>3v8n 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
AFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSY
PLLKTTVKYGEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCM
STPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRTIGSPLVFPKHHVV
SLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRV
HDSFIED
Ligand information
Ligand ID5NB
InChIInChI=1S/C10H13BrN6O3/c11-10-16-4-7(13)14-2-15-8(4)17(10)9-6(19)5(18)3(1-12)20-9/h2-3,5-6,9,18-19H,1,12H2,(H2,13,14,15)/t3-,5-,6-,9-/m1/s1
InChIKeyWSWAKFOKHOTDLO-UUOKFMHZSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC[CH]1O[CH]([CH](O)[CH]1O)n2c(Br)nc3c(N)ncnc23
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)CN)O)O)N
ACDLabs 12.01Brc2nc1c(ncnc1n2C3OC(C(O)C3O)CN)N
CACTVS 3.370NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(Br)nc3c(N)ncnc23
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)CN)O)O)N
FormulaC10 H13 Br N6 O3
Name5'-amino-8-bromo-5'-deoxyadenosine
ChEMBLCHEMBL5092710
DrugBank
ZINCZINC000095920933
PDB chain3v8n 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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PDB3v8n Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Resolution2.3801 Å
Binding residue
(original residue number in PDB)		D45 G46 F74 Y75 N122 T161 A162
Binding residue
(residue number reindexed from 1)		D45 G46 F74 Y75 N118 T157 A158
Annotation score1
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:3v8n, PDBe:3v8n, PDBj:3v8n
PDBsum3v8n
PubMed22608967
UniProtQ8Y8D7|NADK1_LISMO NAD kinase 1 (Gene Name=nadK1)

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