Structure of PDB 3u11 Chain A Binding Site BS01

Receptor Information
>3u11 Chain A (length=198) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSSRRQYQEKYKQVEQYMSFHKLPPDTRQRIHDYYEHRYQGKMFDEESIL
GELSEPLREEIINFNCRKLVASMPLFANADPNFVTSMLTKLRFEVFQPGD
YIIREGTIGKKMYFIQHGVVSVLTKGNKETKLADGSYFGEICLLTRGRRT
ASVRADTYCRLYSLSVDNFNEVLEEYPMMRRAFETVALDRLDRIGKKN
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 chain3u11 Chain A Residue 846 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3u11 Tetramerization dynamics of C-terminal domain underlies isoform-specific cAMP gating in hyperpolarization-activated cyclic nucleotide-gated channels.
Resolution2.5 Å
Binding residue
(original residue number in PDB)
V642 T650 F658 G659 E660 I661 C662 R669 T670 R710
Binding residue
(residue number reindexed from 1)
V122 T130 F138 G139 E140 I141 C142 R149 T150 R190
Annotation score4
Binding affinityManual survey: Kd=39.2nM (22006928)
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3u11, PDBe:3u11, PDBj:3u11
PDBsum3u11
PubMed22006928
UniProtQ9Y3Q4|HCN4_HUMAN Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (Gene Name=HCN4)

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