Structure of PDB 4ube Chain A Binding Site BS01

Receptor Information
>4ube Chain A (length=331) Species: 233413 (Mycobacterium tuberculosis variant bovis AF2122/97) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDLYFQSHMTIAVTGSIATDHLMRFPGRFSEQLLPEHLHKVSLSFLVDDL
VMHRGGVAGNMAFAIGVLGGEVALVGAAGADFADYRDWLKARGVNCDHVL
ISETAHTARFTCTTDVDMAQIASFYPGAMSEARNIKLADVVSAIGKPELV
IIGANDPEAMFLHTEECRKLGLAFAADPSQQLARLSGEEIRRLVNGAAYL
FTNDYEWDLLLSKTGWSEADVMAQIDLRVTTLGPKGVDLVEPDGTTIHVG
VVPETSQTDPTGVGDAFRAGFLTGRSAGLGLERSAQLGSLVAVLVLESTG
TQEWQWDYEAAASRLAGAYGEHAAAEIVAVL
Ligand information
Ligand ID2FA
InChIInChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
InChIKeyHBUBKKRHXORPQB-UUOKFMHZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Fc1nc(c2ncn(c2n1)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc2c(nc(nc2n1C3C(C(C(O3)CO)O)O)F)N
CACTVS 3.341Nc1nc(F)nc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
CACTVS 3.341Nc1nc(F)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)F)N
FormulaC10 H12 F N5 O4
Name2-(6-AMINO-2-FLUORO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL;
2-FLUOROADENOSINE
ChEMBLCHEMBL290077
DrugBankDB04441
ZINCZINC000003875977
PDB chain4ube Chain A 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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PDB4ube High resolution crystal structures of Mycobacterium tuberculosis adenosine kinase: insights into the mechanism and specificity of this novel prokaryotic enzyme
Resolution1.933 Å
Binding residue
(original residue number in PDB)		S8 D12 G48 V49 N52 F102 F116 M121 A146 Q172 Q173 G254 D257
Binding residue
(residue number reindexed from 1)		S16 D20 G56 V57 N60 F110 F124 M129 A154 Q180 Q181 G262 D265
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.20: adenosine kinase.
Gene Ontology
Molecular Function
GO:0004001 adenosine kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
Biological Process
GO:0006166 purine ribonucleoside salvage
GO:0016310 phosphorylation
GO:0044209 AMP salvage

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ube, PDBe:4ube, PDBj:4ube
PDBsum4ube
PubMed
UniProtP83736|ADOK_MYCBO Adenosine kinase (Gene Name=adoK)

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