Structure of PDB 2ab8 Chain A Binding Site BS01

Receptor Information
>2ab8 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 IDMTP
InChIInChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1
InChIKeyZDRFDHHANOYUTE-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CSc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1SC)n(c2)C3OC(C(O)C3O)CO
OpenEye OEToolkits 1.5.0CSc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
OpenEye OEToolkits 1.5.0CSc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O
CACTVS 3.341CSc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
FormulaC11 H14 N4 O4 S
Name2-HYDROXYMETHYL-5-(6-METHYLSULFANYL-PURIN-9-YL)-TETRAHYDRO-FURAN-3,4-DIOL;
9-BETA-D-RIBOFURANOSYL-6-METHYLTHIOPURINE
ChEMBLCHEMBL388931
DrugBankDB02896
ZINCZINC000000519128
PDB chain2ab8 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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PDB2ab8 Substrate analogs induce an intermediate conformational change in Toxoplasma gondii adenosine kinase
Resolution1.75 Å
Binding residue
(original residue number in PDB)		N20 I22 D24 G69 S70 L142 Y169 D318 F354
Binding residue
(residue number reindexed from 1)		N11 I13 D15 G60 S61 L133 Y160 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:2ab8, PDBe:2ab8, PDBj:2ab8
PDBsum2ab8
PubMed17242506
UniProtQ9TVW2|ADK_TOXGO Adenosine kinase (Gene Name=AK)

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