Structure of PDB 3etq Chain B Binding Site BS01

Receptor Information

>3etq Chain B (length=191) Species: 10090 (Mus musculus)

SSRRQYQEKYKQVEQYMSFHKLPADFRQKIHDYYEHRYQGKMFDEDSILG
ELNGPLREEIVNFNNRKLVASMPLFANADPNFVTAMLTKLKFEVFQPGDY
IIREGTIGKKMYFIQHGVVSVLTKNKEMKLSDGSYFGEISLLTRGRRTAS
VRADTYSRLYSLSVDNFNEVLEEYPMMRRAFETVAIDRLDR

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:
  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 B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• 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 R632 R635
• Binding residue (residue number reindexed from 1): V121 M128 F136 G137 E138 I139 S140 R147 T148 R188 R191
• Annotation score: 1
• Binding affinity: Manual survey: Kd=920+-240nM (19525958)

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)