Structure of PDB 4jv4 Chain A Binding Site BS02

Receptor Information
>4jv4 Chain A (length=261) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAASYVRKVIPKDYKTMAALAKAIEKNVLFSHLDDNERSDIFDAMFPVSF
IAGETVIQQGDEGDNFYVIDQGEMDVYVNNEWATSVGEGGSFGELALIYG
TPRAATVKAKTNVKLWGIDRDSYRRILMGSTLRKRKMYEEFLSKVSILES
LDKWERLTVADALEPVQFEDGQKIVVQGEPGDEFFIILEGSAAVLQRFVE
VGRLGPSDYFGEIALLMNRPRAATVVARGPLKCVKLDRPRFERVLGPCSD
ILKRNIQQYNS
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 chain4jv4 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jv4 Implementing Fluorescence Anisotropy Screening and Crystallographic Analysis to Define PKA Isoform-Selective Activation by cAMP Analogs.
Resolution2.952 Å
Binding residue
(original residue number in PDB)		V313 F322 G323 E324 I325 A326 R333 A334 A335 Y371
Binding residue
(residue number reindexed from 1)		V201 F210 G211 E212 I213 A214 R221 A222 A223 Y259
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:4jv4, PDBe:4jv4, PDBj:4jv4
PDBsum4jv4
PubMed23978166
UniProtP00514|KAP0_BOVIN cAMP-dependent protein kinase type I-alpha regulatory subunit (Gene Name=PRKAR1A)

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