Structure of PDB 5khg Chain A Binding Site BS01

Receptor Information
>5khg Chain A (length=201) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSSRRQYQEKYKQVEQYMSFHKLPADFRQKIHDYYEHRYQGKMFDEDSIL
GELNGPLREEIVNFNCRKLVASMPLFANADPNFVTAMLTKLKFEVFQPGD
YIIREGTIGKKMYFIQHGVVSVLTKGNKEMKLSDGSYFGEICLLTRGRRT
ASVRADTYCRLYSLSVDNFNEVLEEYPMMRRAFETVAIDRLDRIGKKNSI
L
Ligand information
Ligand IDCC7
InChIInChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1
InChIKeyWCPTXJJVVDAEMW-XVFCMESISA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH]3CO[P](O)(=O)O[CH]3[CH]2O
OpenEye OEToolkits 1.5.0C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O[P@](=O)(O1)O
OpenEye OEToolkits 1.5.0C1C2C(C(C(O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@@H]3CO[P@@](O)(=O)O[C@H]3[C@H]2O
ACDLabs 10.04O=C1N=C(N)C=CN1C3OC2COP(=O)(OC2C3O)O
FormulaC9 H12 N3 O7 P
Name4-amino-1-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2(1H)-one
ChEMBLCHEMBL72442
DrugBank
ZINCZINC000004095499
PDB chain5khg Chain A Residue 701 [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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PDB5khg Cyclic Purine and Pyrimidine Nucleotides Bind to the HCN2 Ion Channel and Variably Promote C-Terminal Domain Interactions and Opening.
Resolution2.241 Å
Binding residue
(original residue number in PDB)		V564 F580 G581 E582 I583 C584 R591 T592 R632
Binding residue
(residue number reindexed from 1)		V122 F138 G139 E140 I141 C142 R149 T150 R190
Annotation score1
Binding affinityMOAD: Kd=20.23uM
PDBbind-CN: -logKd/Ki=4.69,Kd=20.23uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5khg, PDBe:5khg, PDBj:5khg
PDBsum5khg
PubMed27568927
UniProtO88703|HCN2_MOUSE Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 (Gene Name=Hcn2)

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