Structure of PDB 7qpf Chain A Binding Site BS02

Receptor Information
>7qpf Chain A (length=319) 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
RDNLSQWEKVIRGEETATW
Ligand information
Ligand IDEFJ
InChIInChI=1S/C16H14BrN5S/c1-9-7-10(2)22-14(17)13(19-15(22)18-9)8-23-16-20-11-5-3-4-6-12(11)21-16/h3-7H,8H2,1-2H3,(H,20,21)
InChIKeyALBNESBXBIORDS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(C)n2c(Br)c(CSc3[nH]c4ccccc4n3)nc2n1
OpenEye OEToolkits 2.0.7Cc1cc(n2c(c(nc2n1)CSc3[nH]c4ccccc4n3)Br)C
FormulaC16 H14 Br N5 S
Name2-(1~{H}-benzimidazol-2-ylsulfanylmethyl)-3-bromanyl-5,7-dimethyl-imidazo[1,2-a]pyrimidine
ChEMBLCHEMBL4164176
DrugBank
ZINCZINC000001295324
PDB chain7qpf Chain A Residue 903 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7qpf Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate
Resolution1.7 Å
Binding residue
(original residue number in PDB)		I682 Y683 F686 M703 E711 G715 Q716 F719
Binding residue
(residue number reindexed from 1)		I237 Y238 F241 M258 E266 G270 Q271 F274
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:7qpf, PDBe:7qpf, PDBj:7qpf
PDBsum7qpf
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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