Structure of PDB 7qq4 Chain B Binding Site BS01

Receptor Information
>7qq4 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 IDEIK
InChIInChI=1S/C19H20N6/c1-13-11-20-14(2)19-22-17(23-25(13)19)9-10-18-21-16(12-24(18)3)15-7-5-4-6-8-15/h4-8,11-12H,9-10H2,1-3H3
InChIKeyNBKCQLCLNHGTJU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(cn3C)c4ccccc4)C
CACTVS 3.385Cn1cc(nc1CCc2nn3c(C)cnc(C)c3n2)c4ccccc4
FormulaC19 H20 N6
Name5,8-dimethyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
ChEMBLCHEMBL2180414
DrugBank
ZINCZINC000068196991
PDB chain7qq4 Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7qq4 Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate
Resolution2.45 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 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

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Molecular Function
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Biological Process
External links
PDB RCSB:7qq4, PDBe:7qq4, PDBj:7qq4
PDBsum7qq4
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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