Structure of PDB 6c9p Chain A Binding Site BS02

Receptor Information
>6c9p Chain A (length=313) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIAVTGSIATDHLMRFPGRFSEVSLSFLVDDLVMHRGGVAGNMAFAIGVL
GGEVALVGAAGADFADYRDWLKARGVNCDHVLISETAHTARFTCTTDVDM
AQIASFYPGAMSEARNIKLADVVSAIGKPELVIIGANDPEAMFLHTEECR
KLGLAFAADPSQQLARLSGEEIRRLVNGAAYLFTNDYEWDLLLSKTGWSE
ADVMAQIDLRVTTLGPKGVDLVEPDGTTIHVGVVPETSQTDPTGVGDAFR
AGFLTGRSAGLGLERSAQLGSLVAVLVLESTGTQEWQWDYEAAASRLAGA
YGEHAAAEIVAVL
Ligand information
Ligand IDMTP
InChIInChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1
InChIKeyZDRFDHHANOYUTE-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CSc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1SC)n(c2)C3OC(C(O)C3O)CO
OpenEye OEToolkits 1.5.0CSc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
OpenEye OEToolkits 1.5.0CSc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O
CACTVS 3.341CSc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
FormulaC11 H14 N4 O4 S
Name2-HYDROXYMETHYL-5-(6-METHYLSULFANYL-PURIN-9-YL)-TETRAHYDRO-FURAN-3,4-DIOL;
9-BETA-D-RIBOFURANOSYL-6-METHYLTHIOPURINE
ChEMBLCHEMBL388931
DrugBankDB02896
ZINCZINC000000519128
PDB chain6c9p Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6c9p Structure-Guided Drug Design of 6-Substituted Adenosine Analogues as Potent Inhibitors of Mycobacterium tuberculosis Adenosine Kinase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G225 P226 V243 E246 V285 L288
Binding residue
(residue number reindexed from 1)		G215 P216 V233 E236 V275 L278
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=5.64,IC50=2.3uM
BindingDB: IC50=2300nM
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:6c9p, PDBe:6c9p, PDBj:6c9p
PDBsum6c9p
PubMed31002508
UniProtP9WID5|ADOK_MYCTU Adenosine kinase (Gene Name=adoK)

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