Structure of PDB 3etq Chain A Binding Site BS01
Receptor Information
>3etq Chain A (length=194) Species:
10090
(Mus musculus) [
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DSSRRQYQEKYKQVEQYMSFHKLPADFRQKIHDYYEHRYQGKMFDEDSIL
GELNGPLREEIVNFNNRKLVASMPLFANADPNFVTAMLTKLKFEVFQPGD
YIIREGTIGKKMYFIQHGVVSVLTKGNKEMKLSDGSYFGEISLLTRGRRT
ASVRADTYSRLYSLSVDNFNEVLEEYPMMRRAFETVAIDRLDRI
Ligand information
Ligand ID
CMP
InChI
InChI=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
InChIKey
IVOMOUWHDPKRLL-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(O4)O)O)N
ACDLabs 10.04
O=P3(OCC4OC(n1c2ncnc(N)c2nc1)C(O)C4O3)O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O4)O)O)N
CACTVS 3.341
Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O
CACTVS 3.341
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]4[C@H]3O
Formula
C10 H12 N5 O6 P
Name
ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE;
CYCLIC AMP;
CAMP
ChEMBL
CHEMBL316966
DrugBank
DB02527
ZINC
ZINC000003873977
PDB chain
3etq Chain A Residue 1 [
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Receptor-Ligand Complex Structure
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PDB
3etq
Mapping the structure and conformational movements of proteins with transition metal ion FRET.
Resolution
1.9 Å
Binding residue
(original residue number in PDB)
V564 M572 F580 G581 E582 I583 S584 R591 T592 A593 R632 I636
Binding residue
(residue number reindexed from 1)
V122 M130 F138 G139 E140 I141 S142 R149 T150 A151 R190 I194
Annotation score
1
Binding affinity
Manual survey: Kd=920+-240nM (19525958)
Enzymatic activity
Enzyme Commision number
?
External links
PDB
RCSB:3etq
,
PDBe:3etq
,
PDBj:3etq
PDBsum
3etq
PubMed
19525958
UniProt
O88703
|HCN2_MOUSE Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 (Gene Name=Hcn2)
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