Structure of PDB 2pkk Chain A Binding Site BS01

Receptor Information
>2pkk Chain A (length=331) Species: 1773 (Mycobacterium tuberculosis) [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 chain2pkk Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2pkk High resolution crystal structures of Mycobacterium tuberculosis adenosine kinase: insights into the mechanism and specificity of this novel prokaryotic enzyme
Resolution1.93 Å
Binding residue
(original residue number in PDB)		S8 D12 G48 V49 N52 F102 F116 M121 A146 Q172 Q173 D257
Binding residue
(residue number reindexed from 1)		S16 D20 G56 V57 N60 F110 F124 M129 A154 Q180 Q181 D265
Annotation score3
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:2pkk, PDBe:2pkk, PDBj:2pkk
PDBsum2pkk
PubMed17597075
UniProtP9WID5|ADOK_MYCTU Adenosine kinase (Gene Name=adoK)

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