Structure of PDB 6c9p Chain A Binding Site BS01

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 403 [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)		S8 D12 G48 V49 N52 F102 F116 Q172 R176 D257
Binding residue
(residue number reindexed from 1)		S7 D11 G38 V39 N42 F92 F106 Q162 R166 D247
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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