Structure of PDB 5k8s Chain A Binding Site BS01

Receptor Information

>5k8s Chain A (length=146) Species: 36329 (Plasmodium falciparum 3D7)

GPGAKKRKMYEDILSHVNILKDMDPYERCKVADCLKSKSYNDGEIIIKEG
EEGDTFFILIDGNAVASKDNKVIKTYTKGDYFGELALLKNKPRAATIKAQ
NFCQVVYLDRKSFKRLLGPIEDILHRNVENYKKVLNELGLDTTCID

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: 5k8s Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5k8s Disrupting the Allosteric Interaction between the Plasmodium falciparum cAMP-dependent Kinase and Its Regulatory Subunit.
• Resolution: 1.15 Å
• Binding residue (original residue number in PDB): I340 I366 Y369 F375 G376 E377 L378 A379 R386 A387 A388 I390 Y424 L428
• Binding residue (residue number reindexed from 1): I47 I73 Y76 F82 G83 E84 L85 A86 R93 A94 A95 I97 Y131 L135
• Annotation score: 2
• Binding affinity: MOAD: Kd=6nM
  PDBbind-CN: -logKd/Ki=8.22,Kd=6nM

Enzymatic activity

• Enzyme Commision number: 2.7.11.11: cAMP-dependent protein kinase.

External links

• PDB: RCSB:5k8s, PDBe:5k8s, PDBj:5k8s
• PDBsum: 5k8s
• PubMed: 27738107
• UniProt: Q7KQK0