Structure of PDB 3lxg Chain A Binding Site BS01

Receptor Information
>3lxg Chain A (length=308) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLPARICRDIELFHFDIGPFENMWPGIFVYMIHRSCGTSCFELEKLCRFI
MSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNNGLFTDLERKGLLIACLC
HDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFS
TLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLHNQSHR
DRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIP
MMDRDKRDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLNQW
EKVIRGEE
Ligand information
Ligand IDZ73
InChIInChI=1S/C15H18N4O/c1-5-6-12-17-10(3)14-9(2)16-11-7-8-13(20-4)18-15(11)19(12)14/h7-8H,5-6H2,1-4H3
InChIKeyYNADXFWEXJTQSZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n2c1c(nc(OC)cc1)n3c(c2C)c(nc3CCC)C
CACTVS 3.370CCCc1nc(C)c2n1c3nc(OC)ccc3nc2C
OpenEye OEToolkits 1.7.0CCCc1nc(c2n1c3c(ccc(n3)OC)nc2C)C
FormulaC15 H18 N4 O
Name2-methoxy-6,7-dimethyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazine
ChEMBLCHEMBL1086110
DrugBank
ZINCZINC000043206679
PDB chain3lxg Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3lxg Discovery of imidazo[1,5-a]pyrido[3,2-e]pyrazines as a new class of phosphodiesterase 10A inhibitiors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L665 V668 I682 F686 M703 Q716 F719
Binding residue
(residue number reindexed from 1)		L213 V216 I230 F234 M251 Q264 F267
Annotation score1
Binding affinityMOAD: ic50=7.28nM
PDBbind-CN: -logKd/Ki=8.14,IC50=7.28nM
Enzymatic activity
Enzyme Commision number 3.1.4.17: 3',5'-cyclic-nucleotide phosphodiesterase.
Gene Ontology
Molecular Function
GO:0004114 3',5'-cyclic-nucleotide phosphodiesterase activity
GO:0008081 phosphoric diester hydrolase activity
Biological Process
GO:0007165 signal transduction

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3lxg, PDBe:3lxg, PDBj:3lxg
PDBsum3lxg
PubMed20450197
UniProtQ9QYJ6|PDE10_RAT cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=Pde10a)

[Back to BioLiP]