Structure of PDB 5j3u Chain A Binding Site BS01

Receptor Information
>5j3u Chain A (length=261) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYEKDEGQKEQLERILRQSFLFNSLDEKDLNTVILAMQEKKIEASTCLIR
EGDDGECLYIVQSGELNCSKLIDGEERVVKVVGPGDAFGELALLYNAPRA
ATVTSVSACDLWELGRDTFNAIVKDAATKRRSMYDSFLKSVHILDGMDAY
ERGKVADALRTEMFTDGAYIVRQGELGDVFYIVEEGSAVATKSFGPGQPP
IEVKKYQAGDYFGELALINEEPRAANVIAHGICKVACLERKSFKRLMGSV
QDLLSKKASEY
Ligand information
Ligand IDCMP
InChIInChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyIVOMOUWHDPKRLL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(O4)O)O)N
ACDLabs 10.04O=P3(OCC4OC(n1c2ncnc(N)c2nc1)C(O)C4O3)O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O4)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]4[C@H]3O
FormulaC10 H12 N5 O6 P
NameADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE;
CYCLIC AMP;
CAMP
ChEMBLCHEMBL316966
DrugBankDB02527
ZINCZINC000003873977
PDB chain5j3u Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5j3u Co-crystal structure of the regulatory domain of Toxoplasma gondii PKA with cAMP
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K336 Y350 F356 G357 E358 L359 A360 R367 A368 A369 Y405
Binding residue
(residue number reindexed from 1)		K192 Y206 F212 G213 E214 L215 A216 R223 A224 A225 Y261
Annotation score2
Enzymatic activity
Enzyme Commision number 2.7.11.12: cGMP-dependent protein kinase.
Gene Ontology
Molecular Function
GO:0008603 cAMP-dependent protein kinase regulator activity
Biological Process
GO:0001932 regulation of protein phosphorylation
Cellular Component
GO:0005952 cAMP-dependent protein kinase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5j3u, PDBe:5j3u, PDBj:5j3u
PDBsum5j3u
PubMed
UniProtA0A0F7V8B2

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