Structure of PDB 2a9z Chain A Binding Site BS01

Receptor Information
>2a9z Chain A (length=351) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGPMRVFAIGNPILDLVAEVPSSFLDEFFLKRGDATLATPEQMRIYSTLD
QFNPTSLPGGSALNSVRVVQKLLRKPGSAGYMGAIGDDPRGQVLKELCDK
EGLATRFMVAPGQSTGVCAVLINEKERTLCTHLGACGSFRLPEDWTTFAS
GALIFYATAYTLTATPKNALEVAGYAHGIPNAIFTLNLSAPFCVELYKDA
MQSLLLHTNILFGNEEEFAHLAKVHNLVAAEKTALSTANKEHAVEVCTGA
LRLLTAGQNTSATKLVVMTRGHNPVIAAEQTADGTVVVHEVGVPVVAAEK
IVDTNGAGDAFVGGFLYALSQGKTVKQCIMCGNACAQDVIQHVGFSLSFT
F
Ligand information
Ligand ID26A
InChIInChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1
InChIKeyWVGPGNPCZPYCLK-WOUKDFQISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)c1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O
OpenEye OEToolkits 1.5.0CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
ACDLabs 10.04n2c1c(ncnc1N(C)C)n(c2)C3OC(C(O)C3O)CO
CACTVS 3.341CN(C)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
CACTVS 3.341CN(C)c1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
FormulaC12 H17 N5 O4
Name6N-DIMETHYLADENOSINE
ChEMBLCHEMBL1229848
DrugBank
ZINCZINC000004096103
PDB chain2a9z Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2a9z Substrate analogs induce an intermediate conformational change in Toxoplasma gondii adenosine kinase
Resolution1.35 Å
Binding residue
(original residue number in PDB)		N20 I22 D24 G69 S70 N73 T140 L142 Y169 G315 D318 F354
Binding residue
(residue number reindexed from 1)		N11 I13 D15 G60 S61 N64 T131 L133 Y160 G306 D309 F345
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) R136 G315 A316 G317 D318
Catalytic site (residue number reindexed from 1) R127 G306 A307 G308 D309
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:2a9z, PDBe:2a9z, PDBj:2a9z
PDBsum2a9z
PubMed17242506
UniProtQ9TVW2|ADK_TOXGO Adenosine kinase (Gene Name=AK)

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