Structure of PDB 6c9v Chain B Binding Site BS01

Receptor Information
>6c9v Chain B (length=315) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIAVTGSIATDHLMRFPGRFSEQVSLSFLVDDLVMHRGGVAGNMAFAIGV
LGGEVALVGAAGADFADYRDWLKARGVNCDHVLISETAHTARFTCTTDVD
MAQIASFYPGAMSEARNIKLADVVSAIGKPELVIIGANDPEAMFLHTEEC
RKLGLAFAADPSQQLARLSGEEIRRLVNGAAYLFTNDYEWDLLLSKTGWS
EADVMAQIDLRVTTLGPKGVDLVEPDGTTIHVGVVPETSQTDPTGVGDAF
RAGFLTGRSAGLGLERSAQLGSLVAVLVLESTGTQEWQWDYEAAASRLAG
AYGEHAAAEIVAVLA
Ligand information
Ligand IDERS
InChIInChI=1S/C20H24N6O4/c27-10-14-16(28)17(29)20(30-14)26-12-23-15-18(21-11-22-19(15)26)25-8-6-24(7-9-25)13-4-2-1-3-5-13/h1-5,11-12,14,16-17,20,27-29H,6-10H2/t14-,16-,17-,20-/m1/s1
InChIKeyFVRJZHPJEJJPPT-WVSUBDOOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)N2CCN(CC2)c3c4c(ncn3)n(cn4)C5C(C(C(O5)CO)O)O
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(ncnc23)N4CCN(CC4)c5ccccc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)N2CCN(CC2)c3c4c(ncn3)n(cn4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(ncnc23)N4CCN(CC4)c5ccccc5
ACDLabs 12.01n1c(c2c(nc1)n(cn2)C3C(O)C(C(O3)CO)O)N4CCN(CC4)c5ccccc5
FormulaC20 H24 N6 O4
Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl]tetrahydrofuran-3,4-diol
ChEMBLCHEMBL2042164
DrugBank
ZINC
PDB chain6c9v Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6c9v Structure-Guided Drug Design of 6-Substituted Adenosine Analogues as Potent Inhibitors of Mycobacterium tuberculosis Adenosine Kinase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S8 D12 G48 V49 N52 F102 F116 Q172 Q173 A175 R176 D257
Binding residue
(residue number reindexed from 1)		S7 D11 G39 V40 N43 F93 F107 Q163 Q164 A166 R167 D248
Annotation score2
Binding affinityMOAD: Ki=120.2nM
PDBbind-CN: -logKd/Ki=6.92,Ki=120.2nM
BindingDB: Ki=120nM
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6c9v, PDBe:6c9v, PDBj:6c9v
PDBsum6c9v
PubMed31002508
UniProtP9WID5|ADOK_MYCTU Adenosine kinase (Gene Name=adoK)

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