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Structure of PDB 2a9z Chain A Binding Site BS03

Receptor Information

>2a9z Chain A (length=351) Species: 5811 (Toxoplasma gondii)

TGPMRVFAIGNPILDLVAEVPSSFLDEFFLKRGDATLATPEQMRIYSTLD
QFNPTSLPGGSALNSVRVVQKLLRKPGSAGYMGAIGDDPRGQVLKELCDK
EGLATRFMVAPGQSTGVCAVLINEKERTLCTHLGACGSFRLPEDWTTFAS
GALIFYATAYTLTATPKNALEVAGYAHGIPNAIFTLNLSAPFCVELYKDA
MQSLLLHTNILFGNEEEFAHLAKVHNLVAAEKTALSTANKEHAVEVCTGA
LRLLTAGQNTSATKLVVMTRGHNPVIAAEQTADGTVVVHEVGVPVVAAEK
IVDTNGAGDAFVGGFLYALSQGKTVKQCIMCGNACAQDVIQHVGFSLSFT
F

Ligand information

• Ligand ID: ACP
• InChI: InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
• InChIKey: UFZTZBNSLXELAL-IOSLPCCCSA-N
• SMILES:
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
  ACDLabs 10.04: O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
• Formula: C11 H18 N5 O12 P3
• Name: PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
  ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
• ChEMBL: CHEMBL133463
• DrugBank: DB03909
• ZINC: ZINC000008295124
• PDB chain: 2a9z Chain A Residue 1005

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2a9z Substrate analogs induce an intermediate conformational change in Toxoplasma gondii adenosine kinase
• Resolution: 1.35 Å
• Binding residue (original residue number in PDB): T278 G280 V302 T313 N342 A345 Q346
• Binding residue (residue number reindexed from 1): T269 G271 V293 T304 N333 A336 Q337
• Annotation score: 3

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

External links

• PDB: RCSB:2a9z, PDBe:2a9z, PDBj:2a9z
• PDBsum: 2a9z
• PubMed: 17242506
• UniProt: Q9TVW2|ADK_TOXGO Adenosine kinase (Gene Name=AK)

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