Structure of PDB 1ne4 Chain A Binding Site BS01

Receptor Information
>1ne4 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 IDRP1
InChIInChI=1S/C10H12N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(19-10)1-18-21(17,22)20-7/h2-4,6-7,10,16H,1H2,(H,17,22)(H2,11,12,13)/t4-,6-,7-,10-,21-/m1/s1
InChIKeySMPNJFHAPJOHPP-PUHOFUEYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=S)(O4)O)O)N
ACDLabs 10.04S=P3(OCC4OC(n1c2ncnc(N)c2nc1)C(O)C4O3)O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=S)O[CH]4[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=S)(O4)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@@](O)(=S)O[C@H]4[C@H]3O
FormulaC10 H12 N5 O5 P S
Name6-(6-AMINO-PURIN-9-YL)-2-THIOXO-TETRAHYDRO-2-FURO[3,2-D][1,3,2]DIOXAPHOSPHININE-2,7-DIOL;
RP-ADENOSINE-3',5'-CYCLIC-MONOPHOSPHOROTHIOATE
ChEMBLCHEMBL1235719
DrugBankDB01790
ZINCZINC000014806300
PDB chain1ne4 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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PDB1ne4 Crystal Structures of RIalpha Subunit of Cyclic Adenosine 5'-Monophosphate (cAMP)-Dependent Protein Kinase Complexed with (R(p))-Adenosine 3',5'-Cyclic Monophosphothioate and (S(p))-Adenosine 3',5'-Cyclic Monophosphothioate, the Phosphothioate Analogues of cAMP.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		V182 F198 G199 E200 L201 A202 R209 A210 W260
Binding residue
(residue number reindexed from 1)		V74 F90 G91 E92 L93 A94 R101 A102 W152
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:1ne4, PDBe:1ne4, PDBj:1ne4
PDBsum1ne4
PubMed15157095
UniProtP00514|KAP0_BOVIN cAMP-dependent protein kinase type I-alpha regulatory subunit (Gene Name=PRKAR1A)

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