Structure of PDB 6c9q Chain A Binding Site BS01

Receptor Information
>6c9q Chain A (length=330) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLYFQSHMTIAVTGSIATDHLMRFPGRFSEQLLPEHLHKVSLSFLVDDLV
MHRGGVAGNMAFAIGVLGGEVALVGAAGADFADYRDWLKARGVNCDHVLI
SETAHTARFTCTTDVDMAQIASFYPGAMSEARNIKLADVVSAIGKPELVI
IGANDPEAMFLHTEECRKLGLAFAADPSQQLARLSGEEIRRLVNGAAYLF
TNDYEWDLLLSKTGWSEADVMAQIDLRVTTLGPKGVDLVEPDGTTIHVGV
VPETSQTDPTGVGDAFRAGFLTGRSAGLGLERSAQLGSLVAVLVLESTGT
QEWQWDYEAAASRLAGAYGEHAAAEIVAVL
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 chain6c9q Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6c9q Structure-Guided Drug Design of 6-Substituted Adenosine Analogues as Potent Inhibitors of Mycobacterium tuberculosis Adenosine Kinase.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		S8 D12 G48 V49 N52 F102 F116 Q172 Q173 D257
Binding residue
(residue number reindexed from 1)		S15 D19 G55 V56 N59 F109 F123 Q179 Q180 D264
Annotation score3
Binding affinityBindingDB: IC50=8000nM
Enzymatic activity
Enzyme Commision number 2.7.1.20: adenosine kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004001 adenosine kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0005525 GTP binding
GO:0016301 kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
GO:0032567 dGTP binding
Biological Process
GO:0006166 purine ribonucleoside salvage
GO:0016310 phosphorylation
GO:0044209 AMP salvage
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6c9q, PDBe:6c9q, PDBj:6c9q
PDBsum6c9q
PubMed31002508
UniProtP9WID5|ADOK_MYCTU Adenosine kinase (Gene Name=adoK)

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