Structure of PDB 2y0j Chain B Binding Site BS01

Receptor Information
>2y0j Chain B (length=314) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFEL
EKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKG
LLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQL
EGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLN
LNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKK
LGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKAC
RDNLSQWEKVIRGE
Ligand information
Ligand IDAXC
InChIInChI=1S/C18H14N6S/c1-11-19-17-12-6-2-3-7-13(12)22-18(24(17)23-11)25-10-16-20-14-8-4-5-9-15(14)21-16/h2-9H,10H2,1H3,(H,20,21)
InChIKeyVVYNKZKNFFKZDW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cc1nc2c3ccccc3nc(n2n1)SCc4[nH]c5ccccc5n4
CACTVS 3.352Cc1nn2c(SCc3[nH]c4ccccc4n3)nc5ccccc5c2n1
FormulaC18 H14 N6 S
Name5-(1H-BENZIMIDAZOL-2-YLMETHYLSULFANYL)-2-METHYL-[1,2,4]TRIAZOLO[1,5-C]QUINAZOLINE
ChEMBLCHEMBL1641615
DrugBank
ZINC
PDB chain2y0j Chain B Residue 1760 [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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PDB2y0j Triazoloquinazolines as a Novel Class of Phosphodiesterase 10A (Pde10A) Inhibitors.
Resolution2.43 Å
Binding residue
(original residue number in PDB)		L625 L665 I682 M703 Q716 F719 V723
Binding residue
(residue number reindexed from 1)		L180 L220 I237 M258 Q271 F274 V278
Annotation score1
Binding affinityMOAD: ic50=12nM
BindingDB: IC50=12nM
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:2y0j, PDBe:2y0j, PDBj:2y0j
PDBsum2y0j
PubMed21602043
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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