Structure of PDB 4jva Chain A Binding Site BS01

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 501 [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)		F219 E221 L222 A223 R230 A231 Q377 R381
Binding residue
(residue number reindexed from 1)		F93 E95 L96 A97 R104 A105 Q244 R248
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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