Structure of PDB 5kbf Chain B Binding Site BS02

Receptor Information
>5kbf Chain B (length=282) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVSANFIPKVYKKDEKEKAKIREALNESFLFNHLNKKEFEIIVNAFFDKN
VEKGVNIINEGDYGDLLYVIDQGEVEIYKTKENNKKEVLTVLKSKDVFGE
LALLYNSKRAATATALTKCHLWALDRESFTYIIKDMVAKKRKMYEDILSH
VNILKDMDPYERCKVADCLKSKSYNDGEIIIKEGEEGDTFFILIDGNAVA
SKDNKVIKTYTKGDYFGELALLKNKPRAATIKAQNFCQVVYLDRKSFKRL
LGPIEDILHRNVENYKKVLNELGLDTTCIDEN
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 chain5kbf Chain B Residue 502 [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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PDB5kbf Disrupting the Allosteric Interaction between the Plasmodium falciparum cAMP-dependent Kinase and Its Regulatory Subunit.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I236 L248 F257 G258 E259 L260 A261 R268 A269 Y319
Binding residue
(residue number reindexed from 1)		I77 L89 F98 G99 E100 L101 A102 R109 A110 Y160
Annotation score2
Binding affinityMOAD: Kd=1.2nM
Enzymatic activity
Enzyme Commision number 2.7.11.11: cAMP-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:5kbf, PDBe:5kbf, PDBj:5kbf
PDBsum5kbf
PubMed27738107
UniProtQ7KQK0

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