Structure of PDB 6h4g Chain B Binding Site BS01

Receptor Information

>6h4g Chain B (length=272) Species: 185431 (Trypanosoma brucei brucei TREU927)

YVAPYFEKSEDETALILKLLTYNVLFSFLDSRDLMTVAGAMWRVEFKQDD
CIMEAGQTTCDKLYIIQDGKADIIKEGQKVYLKVEGTAVGELALMYQTPR
AATVKVCTPELIAWALDRDTYRHLVMGSAIRRRETYIQFLTNIPFLSGLD
NYEKLQLADALSSDEFEPGDYIIRYGEEGEWLYIILEGSVDVVGRDDDGN
EKHVWEFGKGDHVGELEFLNNHANVADVVAKTHVVTAKLNRRHFEMCLGP
VIDVLKRTSQQPNYEYYQSKLK

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: 6h4g Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6h4g Regulatory subunit of a cAMP-independent protein kinase A from Trypanosoma brucei: E311A, T318R, V319A mutant
• Resolution: 2.14352 Å
• Binding residue (original residue number in PDB): M271 I291 Y299 G308 E309 L310 A311 R318 A319 A320 Y370
• Binding residue (residue number reindexed from 1): M53 I73 Y81 G90 E91 L92 A93 R100 A101 A102 Y152
• Annotation score: 4

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:6h4g, PDBe:6h4g, PDBj:6h4g
• PDBsum: 6h4g
• PubMed: 38517938
• UniProt: Q385V6