Structure of PDB 7qpq Chain B Binding Site BS02

Receptor Information
>7qpq Chain B (length=312) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEK
LCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLL
IACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEG
HNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLN
NQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLG
IQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRD
NLSQWEKVIRGE
Ligand information
Ligand IDEIH
InChIInChI=1S/C17H15N5S/c1-21-11-14(13-7-3-2-4-8-13)18-16(21)12-23-17-19-15-9-5-6-10-22(15)20-17/h2-11H,12H2,1H3
InChIKeyTTYKNXUXXPKQBV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(nc1CSc2nn3ccccc3n2)c4ccccc4
OpenEye OEToolkits 2.0.7Cn1cc(nc1CSc2nc3ccccn3n2)c4ccccc4
FormulaC17 H15 N5 S
Name2-[(1-methyl-4-phenyl-imidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine
ChEMBLCHEMBL3700126
DrugBank
ZINCZINC000113419568
PDB chain7qpq Chain B Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7qpq Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I682 Y683 P702 M703 E711 Q716 F719
Binding residue
(residue number reindexed from 1)		I235 Y236 P255 M256 E264 Q269 F272
Annotation score1
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
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Biological Process
External links
PDB RCSB:7qpq, PDBe:7qpq, PDBj:7qpq
PDBsum7qpq
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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