Structure of PDB 5j3u Chain A Binding Site BS02

Receptor Information

>5j3u Chain A (length=261) Species: 5811 (Toxoplasma gondii)

VYEKDEGQKEQLERILRQSFLFNSLDEKDLNTVILAMQEKKIEASTCLIR
EGDDGECLYIVQSGELNCSKLIDGEERVVKVVGPGDAFGELALLYNAPRA
ATVTSVSACDLWELGRDTFNAIVKDAATKRRSMYDSFLKSVHILDGMDAY
ERGKVADALRTEMFTDGAYIVRQGELGDVFYIVEEGSAVATKSFGPGQPP
IEVKKYQAGDYFGELALINEEPRAANVIAHGICKVACLERKSFKRLMGSV
QDLLSKKASEY

Ligand information

• Ligand ID: CMP
• InChI: InChI=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
• InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(O4)O)O)N
  ACDLabs 10.04: O=P3(OCC4OC(n1c2ncnc(N)c2nc1)C(O)C4O3)O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O4)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]4[C@H]3O
• Formula: C10 H12 N5 O6 P
• Name: ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE;
  CYCLIC AMP;
  CAMP
• ChEMBL: CHEMBL316966
• DrugBank: DB02527
• ZINC: ZINC000003873977
• PDB chain: 5j3u Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5j3u Co-crystal structure of the regulatory domain of Toxoplasma gondii PKA with cAMP
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): C212 K224 F232 G233 E234 L235 A236 R243 A244 A245
• Binding residue (residue number reindexed from 1): C68 K80 F88 G89 E90 L91 A92 R99 A100 A101
• Annotation score: 2

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

External links

• PDB: RCSB:5j3u, PDBe:5j3u, PDBj:5j3u
• PDBsum: 5j3u
• UniProt: A0A0F7V8B2