Structure of PDB 1rl3 Chain A Binding Site BS01

Receptor Information
>1rl3 Chain A (length=268) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASYVRKVIPKDYKTMAALAKAIEKNVLFSHLDDNERSDIFDAMFPVSFIA
GETVIQQGDEGDNFYVIDQGEMDVYVNNEWATSVGEGGSFGELALIYGTP
RAATVKAKTNVKLWGIDRDSYRRILMGSTLRKRKMYEEFLSKVSILESLD
KWERLTVADALEPVQFEDGQKIVVQGEPGDEFFIILEGSAAVLQRRSENE
EFVEVGRLGPSDYFGEIALLMNRPRAATVVARGPLKCVKLDRPRFERVLG
PCSDILKRNIQQYNSFVS
Ligand information
Ligand IDPCG
InChIInChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
InChIKeyZOOGRGPOEVQQDX-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C4C(O3)COP(=O)(O4)O)O)N=C(NC2=O)N
ACDLabs 10.04O=C4NC(=Nc1c4ncn1C3OC2COP(=O)(OC2C3O)O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@H]4C(O3)CO[P@](=O)(O4)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]4[C@H]3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O
FormulaC10 H12 N5 O7 P
NameCYCLIC GUANOSINE MONOPHOSPHATE
ChEMBLCHEMBL395336
DrugBankDB02315
ZINCZINC000004095501
PDB chain1rl3 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rl3 RIalpha subunit of PKA: a cAMP-free structure reveals a hydrophobic capping mechanism for docking cAMP into site B.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		V182 G199 E200 L201 A202 R209 W260
Binding residue
(residue number reindexed from 1)		V74 G91 E92 L93 A94 R101 W152
Annotation score4
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:1rl3, PDBe:1rl3, PDBj:1rl3
PDBsum1rl3
PubMed15274925
UniProtP00514|KAP0_BOVIN cAMP-dependent protein kinase type I-alpha regulatory subunit (Gene Name=PRKAR1A)

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