Structure of PDB 7qpm Chain B Binding Site BS01

Receptor Information
>7qpm Chain B (length=315) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFE
LEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERK
GLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQ
LEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSL
NLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMK
KLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKA
CRDNLSQWEKVIRGE
Ligand information
Ligand IDEEI
InChIInChI=1S/C19H19N5S/c1-13-9-14(2)24-10-16(21-18(24)20-13)12-25-19-22-17(11-23(19)3)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3
InChIKeyPHRXKMLPVHCGBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(nc1SCc2cn3c(C)cc(C)nc3n2)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1cc(n2cc(nc2n1)CSc3nc(cn3C)c4ccccc4)C
FormulaC19 H19 N5 S
Name5,7-dimethyl-2-[(1-methyl-4-phenyl-imidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
ChEMBLCHEMBL3700112
DrugBank
ZINCZINC000113421716
PDB chain7qpm 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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PDB7qpm Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I682 Y683 P702 M703 G715 Q716 F719
Binding residue
(residue number reindexed from 1)		I238 Y239 P258 M259 G271 Q272 F275
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:7qpm, PDBe:7qpm, PDBj:7qpm
PDBsum7qpm
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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