Structure of PDB 6c9n Chain B Binding Site BS02

Receptor Information
>6c9n Chain B (length=314) 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
AYGEHAAAEIVAVL
Ligand information
Ligand IDSGV
InChIInChI=1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1
InChIKeyOBZJZDHRXBKKTJ-JTFADIMSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)C(=O)N
ACDLabs 12.01O=C(c2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N)N
CACTVS 3.370NC(=O)c1cn([CH]2O[CH](CO)[CH](O)[CH]2O)c3ncnc(N)c13
OpenEye OEToolkits 1.7.0c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C(=O)N
CACTVS 3.370NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c3ncnc(N)c13
FormulaC12 H15 N5 O5
NameSANGIVAMYCIN;
4-amino-7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
ChEMBLCHEMBL101892
DrugBank
ZINCZINC000004217438
PDB chain6c9n Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6c9n Structure-Guided Drug Design of 6-Substituted Adenosine Analogues as Potent Inhibitors of Mycobacterium tuberculosis Adenosine Kinase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G225 V243 E246 Q249 V255 L288
Binding residue
(residue number reindexed from 1)		G216 V234 E237 Q240 V246 L279
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=4.78,IC50=16.5uM
BindingDB: IC50=16500nM
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:6c9n, PDBe:6c9n, PDBj:6c9n
PDBsum6c9n
PubMed31002508
UniProtP9WID5|ADOK_MYCTU Adenosine kinase (Gene Name=adoK)

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