Structure of PDB 3u10 Chain A Binding Site BS01

Receptor Information

>3u10 Chain A (length=202) Species: 9606 (Homo sapiens)

DSSRRQYQEKYKQVEQYMSFHKLPADFRQKIHDYYEHRYQGKMFDEDSIL
GELNGPLREEIVNFNCRKLVASMPLFANADPNFVTAMLTKLKFEVFQPGD
YIIREGTIGKKMYFIQHGVVSVLTKGNKEMKLSDGSYFGEICLLTRGRRT
ASVRADTYCRLYSLSVDNFNEVLEEYPMMRRAFETVAIDRLDRIGKKNSI
LL

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: 3u10 Chain A Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3u10 Tetramerization dynamics of C-terminal domain underlies isoform-specific cAMP gating in hyperpolarization-activated cyclic nucleotide-gated channels.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): V591 M599 F607 G608 E609 I610 C611 R618 T619 A620 R659 I663
• Binding residue (residue number reindexed from 1): V122 M130 F138 G139 E140 I141 C142 R149 T150 A151 R190 I194
• Annotation score: 1
• Binding affinity: Manual survey: Kd=82.0nM (22006928)
  PDBbind-CN: -logKd/Ki=5.44,Kd=3.6uM

External links

• PDB: RCSB:3u10, PDBe:3u10, PDBj:3u10
• PDBsum: 3u10
• PubMed: 22006928
• UniProt: Q9UL51|HCN2_HUMAN Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 (Gene Name=HCN2)