Structure of PDB 5si7 Chain C Binding Site BS02

Receptor Information
>5si7 Chain C (length=313) 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
NLSQWEKVIRGEE
Ligand information
Ligand IDJML
InChIInChI=1S/C19H17N3O2/c1-19(2)12-8-9-13-16(15(12)17(23)22-18(19)24)21-14(20-13)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,20,21)(H,22,23,24)
InChIKeyUGKFKEYUQJUJCE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(c2ccc3c(c2C(=O)NC1=O)[nH]c(n3)Cc4ccccc4)C
ACDLabs 12.01O=C1NC(=O)C(C)(C)c2ccc3nc(Cc4ccccc4)[NH]c3c12
CACTVS 3.385CC1(C)C(=O)NC(=O)c2c3[nH]c(Cc4ccccc4)nc3ccc12
FormulaC19 H17 N3 O2
Name2-benzyl-6,6-dimethyl-1H-imidazo[4,5-h]isoquinoline-7,9(6H,8H)-dione
ChEMBL
DrugBank
ZINC
PDB chain5si7 Chain C 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]
PDB5si7 Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y524 L675 S677 V678 I692 F696 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		Y67 L218 S220 V221 I235 F239 M256 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5si7, PDBe:5si7, PDBj:5si7
PDBsum5si7
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

[Back to BioLiP]