Structure of PDB 5sja Chain C Binding Site BS02

Receptor Information
>5sja 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 IDJYU
InChIInChI=1S/C26H26N6O2S/c1-17-14-22(32(29-17)26(2,3)4)28-24(33)21-15-19-20(16-34-23-12-8-9-13-27-23)30-31(25(19)35-21)18-10-6-5-7-11-18/h5-15H,16H2,1-4H3,(H,28,33)
InChIKeyLSJMZKRQOHLGQC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(C)(C)n1nc(C)cc1NC(=O)c1cc2c(nn(c3ccccc3)c2s1)COc1ccccn1
CACTVS 3.385Cc1cc(NC(=O)c2sc3n(nc(COc4ccccn4)c3c2)c5ccccc5)n(n1)C(C)(C)C
OpenEye OEToolkits 2.0.7Cc1cc(n(n1)C(C)(C)C)NC(=O)c2cc3c(nn(c3s2)c4ccccc4)COc5ccccn5
FormulaC26 H26 N6 O2 S
NameN-(1-tert-butyl-3-methyl-1H-pyrazol-5-yl)-1-phenyl-3-{[(pyridin-2-yl)oxy]methyl}-1H-thieno[2,3-c]pyrazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5sja 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]
PDB5sja Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.13 Å
Binding residue
(original residue number in PDB)		L635 A636 V678 I692 M713 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		L178 A179 V221 I235 M256 G268 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:5sja, PDBe:5sja, PDBj:5sja
PDBsum5sja
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

[Back to BioLiP]