Structure of PDB 5sfs Chain A Binding Site BS02

Receptor Information
>5sfs 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]
LMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKL
CRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLI
ACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGH
NIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNN
QSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGI
QPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDN
LSQWEKVIRGEE
Ligand information
Ligand IDIOU
InChIInChI=1S/C17H24N8/c1-11-7-8-24(10-11)17-20-15(23(4)22-17)6-5-14-19-16-13(3)18-9-12(2)25(16)21-14/h9,11H,5-8,10H2,1-4H3
InChIKeyODLMWWMAGVZRPO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H]1CCN(C1)c2nn(C)c(CCc3nn4c(C)cnc(C)c4n3)n2
CACTVS 3.385C[CH]1CCN(C1)c2nn(C)c(CCc3nn4c(C)cnc(C)c4n3)n2
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCC(C4)C)C
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CC[C@@H](C4)C)C
ACDLabs 12.01Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CC(C)CC1
FormulaC17 H24 N8
Name(4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(3S)-3-methylpyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-a]pyrazine
ChEMBL
DrugBank
ZINC
PDB chain5sfs 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

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PDB5sfs A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		I692 Y693 P712 M713 E721 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		I234 Y235 P254 M255 E263 G267 Q268 F271
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:5sfs, PDBe:5sfs, PDBj:5sfs
PDBsum5sfs
PubMed36153472
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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