Structure of PDB 5sgc Chain B Binding Site BS01

Receptor Information
>5sgc 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 IDIWK
InChIInChI=1S/C18H21N9O3/c1-24-15(12(10-20-24)17(29)25-3-2-4-25)16(28)21-13-9-14-22-18(23-27(14)11-19-13)26-5-7-30-8-6-26/h9-11H,2-8H2,1H3,(H,21,28)
InChIKeyULXMRVJZCZWQMM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cc4nc(nn4cn3)N5CCOCC5
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cc4nc(nn4cn3)N5CCOCC5
ACDLabs 12.01O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1cc2nc(nn2cn1)N1CCOCC1
FormulaC18 H21 N9 O3
Name4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-(morpholin-4-yl)[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5sgc Chain B Residue 801 [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]
PDB5sgc Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.09 Å
Binding residue
(original residue number in PDB)		I692 Y693 M713 E721 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		I236 Y237 M257 E265 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:5sgc, PDBe:5sgc, PDBj:5sgc
PDBsum5sgc
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

[Back to BioLiP]