Structure of PDB 1lij Chain A Binding Site BS01

Receptor Information
>1lij Chain A (length=330) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPMRVFAIGNPILDLVAEVPSSFLDEFFLKRGDATLATPEQMRIYSTLDQ
FNPTSLPGGSALNSVRVVQKLLRKPGSAGYMGAIGDDPRGQVLKELCDKE
GLATRFMVAPGQSTGTCAVLINEKERTLCTHLGACGSFRIPENWTTFASG
ALIFYATAYTLTATPKNALEVAGYAHGIPNAIFTLNLSAPFCVELYKDAM
QSLLLHTNILFGNEEEFAHLAKVHNLVKVALSVANKEHAVTGATKLVVMT
RGHNPVIAAEQTADGTVVVHEVGVPVVAAEKIVDTNGAGDAFVGGFLYGL
SQGKTVKQCIMCGNACAQDVIQHVGFSLSF
Ligand information
Ligand IDRPP
InChIInChI=1S/C10H14IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-7,10,15,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,7+,10-/m1/s1
InChIKeyIPMOTTQXPAXTMS-CKVFBBIQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2N(N[C@H](I)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
CACTVS 3.341Nc1ncnc2N(N[CH](I)c12)[CH]3O[CH](CO)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)N(NC2I)C3C(C(C(O3)CO)O)O)N
ACDLabs 10.04IC2c1c(ncnc1N(N2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)N(NC2I)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
FormulaC10 H14 I N5 O4
Name2-RIBOFURANOSYL-3-IODO-2,3-DIHYDRO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
ChEMBL
DrugBankDB02416
ZINCZINC000033821509
PDB chain1lij Chain A Residue 699 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1lij Crystal structures of Toxoplasma gondii adenosine kinase reveal a novel catalytic mechanism and prodrug binding.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		N20 D24 T45 G69 S70 N73 T140 Y169 D318
Binding residue
(residue number reindexed from 1)		N10 D14 T35 G59 S60 N63 T130 Y159 D290
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) R136 D318
Catalytic site (residue number reindexed from 1) R126 D290
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:0046872 metal ion binding
Biological Process
GO:0006144 purine nucleobase metabolic process
GO:0006166 purine ribonucleoside salvage
GO:0016310 phosphorylation
GO:0034654 nucleobase-containing compound biosynthetic process
GO:0044209 AMP salvage
GO:0055086 nucleobase-containing small molecule metabolic process
Cellular Component
GO:0005634 nucleus
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1lij, PDBe:1lij, PDBj:1lij
PDBsum1lij
PubMed10801355
UniProtQ9TVW2|ADK_TOXGO Adenosine kinase (Gene Name=AK)

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