Structure of PDB 4jva Chain A Binding Site BS02

Receptor Information
>4jva Chain A (length=264) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AESRIIHPKTDDQRNRLQEACKDILLFKNLDPEQMSQVLDAMFEKLVKEG
EHVIDQGDDGDNFYVIDRGTFDIYVKCDGVGRCVGNYDNRGSFGELALMY
NTPRAATITATSPGALWGLDRVTFRRIIVKNNAKKRKMYESFIESLPFLK
SLEVSERLKVVDVIGTKVYNDGEQIIAQGDSADSFFIVESGEVRITMKRK
GKAVEIARCLRGQYFGELALVTNKPRAASAHAIGTVKCLAMDVQAFERLL
GPCMEIMKRNIATY
Ligand information
Ligand ID1OR
InChIInChI=1S/C16H24N5O6P/c1-3-5-20(6-4-2)14-11-15(18-8-17-14)21(9-19-11)16-12(22)13-10(26-16)7-25-28(23,24)27-13/h8-10,12-13,16,22H,3-7H2,1-2H3,(H,23,24)/t10-,12-,13-,16-/m1/s1
InChIKeyQNRWJSITNIAJDB-XNIJJKJLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCN(CCC)c1c2c(ncn1)n(cn2)C3C(C4C(O3)COP(=O)(O4)O)O
ACDLabs 12.01O=P3(OCC4OC(n1c2ncnc(N(CCC)CCC)c2nc1)C(O)C4O3)O
CACTVS 3.370CCCN(CCC)c1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O
OpenEye OEToolkits 1.7.6CCCN(CCC)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O
CACTVS 3.370CCCN(CCC)c1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O
FormulaC16 H24 N5 O6 P
Name(2R,4aR,6R,7R,7aS)-6-[6-(dipropylamino)-9H-purin-9-yl]tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide
ChEMBL
DrugBank
ZINCZINC000034047407
PDB chain4jva Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jva Implementing Fluorescence Anisotropy Screening and Crystallographic Analysis to Define PKA Isoform-Selective Activation by cAMP Analogs.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I302 I339 F348 G349 E350 L351 A352 R359 A360 A361 T396 Y397
Binding residue
(residue number reindexed from 1)		I176 I206 F215 G216 E217 L218 A219 R226 A227 A228 T263 Y264
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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:4jva, PDBe:4jva, PDBj:4jva
PDBsum4jva
PubMed23978166
UniProtP12369|KAP3_RAT cAMP-dependent protein kinase type II-beta regulatory subunit (Gene Name=Prkar2b)

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