Structure of PDB 5sg5 Chain B Binding Site BS02

Receptor Information
>5sg5 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]
QGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELE
KLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGL
LIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLE
GHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNL
NNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKL
GIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACR
DNLSQWEKVIRGEET
Ligand information
Ligand IDIVP
InChIInChI=1S/C25H24N4O3/c1-17-7-11-19(12-8-17)26-25(31)29(15-18-9-13-20(32-2)14-10-18)16-23-27-22-6-4-3-5-21(22)24(30)28-23/h3-14H,15-16H2,1-2H3,(H,26,31)(H,27,28,30)
InChIKeyBNCCSHGSAZQLAQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(CN(CC2=Nc3ccccc3C(=O)N2)C(=O)Nc4ccc(C)cc4)cc1
ACDLabs 12.01Cc1ccc(cc1)NC(=O)N(Cc1ccc(OC)cc1)CC1=Nc2ccccc2C(=O)N1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)NC(=O)N(Cc2ccc(cc2)OC)CC3=Nc4ccccc4C(=O)N3
FormulaC25 H24 N4 O3
NameN-[(4-methoxyphenyl)methyl]-N'-(4-methylphenyl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]urea
ChEMBL
DrugBank
ZINCZINC000001359971
PDB chain5sg5 Chain B Residue 803 [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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PDB5sg5 Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.17 Å
Binding residue
(original residue number in PDB)		I692 Y693 F696 P712 M713 E721 V722 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		I236 Y237 F240 P256 M257 E265 V266 G269 Q270 F273
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
View graph for
Biological Process
External links
PDB RCSB:5sg5, PDBe:5sg5, PDBj:5sg5
PDBsum5sg5
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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