Structure of PDB 7bpi Chain A Binding Site BS02

Receptor Information
>7bpi Chain A (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 IDDZU
InChIInChI=1S/C33H35N5O/c1-25-12-14-31-30(23-25)35-32(15-13-27-8-3-7-26-9-5-16-34-33(26)27)38(31)28-10-4-11-29(24-28)39-22-6-17-37-20-18-36(2)19-21-37/h3-5,7-16,23-24H,6,17-22H2,1-2H3/b15-13+
InChIKeyKQVBPBWJTADBHJ-FYWRMAATSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)nc(n2c3cccc(c3)OCCCN4CCN(CC4)C)/C=C/c5cccc6c5nccc6
CACTVS 3.385CN1CCN(CCCOc2cccc(c2)n3c(\C=C\c4cccc5cccnc45)nc6cc(C)ccc36)CC1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)nc(n2c3cccc(c3)OCCCN4CCN(CC4)C)C=Cc5cccc6c5nccc6
CACTVS 3.385CN1CCN(CCCOc2cccc(c2)n3c(C=Cc4cccc5cccnc45)nc6cc(C)ccc36)CC1
FormulaC33 H35 N5 O
Name8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline
ChEMBL
DrugBank
ZINC
PDB chain7bpi Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7bpi Discovery of highly selective and orally available benzimidazole-based phosphodiesterase 10 inhibitors with improved solubility and pharmacokinetic properties for treatment of pulmonary arterial hypertension.
Resolution2.40009 Å
Binding residue
(original residue number in PDB)		F639 L675 I692 Y693 F696 M713 E721 Q726 G728 F729
Binding residue
(residue number reindexed from 1)		F182 L218 I235 Y236 F239 M256 E264 Q269 G271 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7bpi, PDBe:7bpi, PDBj:7bpi
PDBsum7bpi
PubMed33354505
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

[Back to BioLiP]