Structure of PDB 4jrn Chain A Binding Site BS03

Receptor Information
>4jrn Chain A (length=349) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SELVFEKADSGCVIGKRILAHMQELENSERLDRILTVAAWPPDVPKRFVS
VTTGETRTLVRGAPLGSGGFATVYEATDVETNEELAVKVFMSEKEPTDET
MLDLQRESSCYRNFSLAKTAKDAQESCRFMVPSDVVMLEGQPASTEVVIG
LTTRWVPNYFLLMMRAEADMSKVISWVFGDASVNKSEFGLVVRMYLSSQA
IKLVANVQAQGIVHTDIKPANFLLLKDGRLFLGDFGTYRINNSVGRGTPG
YEPPERPGITYTFPTDAWQLGITLYCIWCKERPTPADGIWDYLHFADCPS
TPELVQDLIRSLLNRDPQKRMLPLQALETAAFKEMDSVVKGAAQNFEQQ
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain4jrn Chain A Residue 601 [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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PDB4jrn Structure of the Toxoplasma gondii ROP18 kinase domain reveals a second ligand binding pocket required for acute virulence.
Resolution2.71 Å
Binding residue
(original residue number in PDB)		G259 G261 G262 A264 V266 K281 A359 D427
Binding residue
(residue number reindexed from 1)		G66 G68 G69 A71 V73 K88 A166 D234
Annotation score3
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4jrn, PDBe:4jrn, PDBj:4jrn
PDBsum4jrn
PubMed24129568
UniProtQ2PAY2

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