Structure of PDB 3pna Chain A Binding Site BS01

Receptor Information
>3pna Chain A (length=129) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRKVIPKDYKTMAALAKAIEKNVLFSHLDDNERSDIFDAMFPVSFIAGET
VIQQGDEGDNFYVIDQGEMDVYVNNEWATSVGEGGSFGELALIYGTPRAA
TVKAKTNVKLWGIDRDSYRRILMGSTLRK
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 chain3pna Chain A Residue 250 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pna Cyclic AMP Analog Blocks Kinase Activation by Stabilizing Inactive Conformation: Conformational Selection Highlights a New Concept in Allosteric Inhibitor Design.
Resolution1.503 Å
Binding residue
(original residue number in PDB)		V182 V184 F198 G199 E200 L201 A202 R209 A210
Binding residue
(residue number reindexed from 1)		V71 V73 F87 G88 E89 L90 A91 R98 A99
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.1.37: Transferred entry: 2.7.11.1, 2.7.11.8, 2.7.11.9, 2.7.11.10, 2.7.11.11, 2.7.11.12, 2.7.11.13, 2.7.11.21, 2.7.11.22, 2.7.11.24, 2.7.11.25, 2.7.11.30 and 2.7.12.1.
External links
PDB RCSB:3pna, PDBe:3pna, PDBj:3pna
PDBsum3pna
PubMed21081668
UniProtP00514|KAP0_BOVIN cAMP-dependent protein kinase type I-alpha regulatory subunit (Gene Name=PRKAR1A)

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