Structure of PDB 7qpv Chain A Binding Site BS02
Receptor Information
>7qpv Chain A (length=312) Species:
9606
(Homo sapiens) [
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GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEK
LCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLL
IACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEG
HNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLN
NQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLG
IQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRD
NLSQWEKVIRGE
Ligand information
Ligand ID
EHI
InChI
InChI=1S/C19H19N5/c1-14-7-6-12-24-19(14)21-17(22-24)10-11-18-20-16(13-23(18)2)15-8-4-3-5-9-15/h3-9,12-13H,10-11H2,1-2H3
InChIKey
HEKVJERXQYDVFH-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.385
Cn1cc(nc1CCc2nn3cccc(C)c3n2)c4ccccc4
OpenEye OEToolkits 2.0.7
Cc1cccn2c1nc(n2)CCc3nc(cn3C)c4ccccc4
Formula
C19 H19 N5
Name
8-methyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine
ChEMBL
CHEMBL3703517
DrugBank
ZINC
ZINC000113424590
PDB chain
7qpv Chain A Residue 803 [
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Receptor-Ligand Complex Structure
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PDB
7qpv
Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate
Resolution
2.3 Å
Binding residue
(original residue number in PDB)
I682 Y683 P702 M703 E711 V712 G715 Q716 F719
Binding residue
(residue number reindexed from 1)
I235 Y236 P255 M256 E264 V265 G268 Q269 F272
Annotation score
1
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:7qpv
,
PDBe:7qpv
,
PDBj:7qpv
PDBsum
7qpv
PubMed
UniProt
Q9Y233
|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)
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