Structure of PDB 3q60 Chain A Binding Site BS01

Receptor Information
>3q60 Chain A (length=350) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGDSFMRDLLKREEELIGYCREEALKEPAAMVEAVTATVWPQNAETTVDS
LLSQGERKLKLVEPLRVGDRSVVFLVRDVERLEDFALKVFTMGAENSRSE
LERLHEATFAAARLLGRLLLPSDAVAVQSQPPFAQLSPGYAVANYLLLMP
AASVDLELLFSTLDFVYVFRGDEGILALHILTAQLIRLAANLQSKGLVHG
HFTPDNLFIMPDGRLMLGDVSALWKVGTRGPASSVPVTYAPREFLNASTA
TFTHALNAWQLGLSIYRVWCLFLPFGLVTPGIKGSWKRPSLRVPGTDSLA
FGSCTPLPDFVKTLIGRFLNFDRRRRLLPLEAMETPEFLQLQNEISSSLS
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3q60 Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3q60 A conserved non-canonical motif in the pseudoactive site of the ROP5 pseudokinase domain mediates its effect on Toxoplasma virulence.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		R241 G243 D244 R245 S246 A261 K263 M337 A340 D343 D393 F396
Binding residue
(residue number reindexed from 1)		R66 G68 D69 R70 S71 A86 K88 M149 A152 D155 D205 F208
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3q60, PDBe:3q60, PDBj:3q60
PDBsum3q60
PubMed21708941
UniProtF2YGR7

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