Structure of PDB 5sfi Chain A Binding Site BS02

Receptor Information
>5sfi 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 IDIKU
InChIInChI=1S/C17H24N8/c1-11-6-5-9-24(11)17-20-15(23(4)22-17)8-7-14-19-16-13(3)18-10-12(2)25(16)21-14/h10-11H,5-9H2,1-4H3
InChIKeyQOZXHVLVJINRFE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1CCCN1c2nn(C)c(CCc3nn4c(C)cnc(C)c4n3)n2
ACDLabs 12.01Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CCCC1C
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCC[C@@H]4C)C
CACTVS 3.385C[C@H]1CCCN1c2nn(C)c(CCc3nn4c(C)cnc(C)c4n3)n2
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4C)C
FormulaC17 H24 N8
Name(4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-a]pyrazine
ChEMBLCHEMBL3932717
DrugBank
ZINC
PDB chain5sfi 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]
PDB5sfi A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		I692 Y693 F696 P712 M713 E721 V722 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		I234 Y235 F238 P254 M255 E263 V264 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:5sfi, PDBe:5sfi, PDBj:5sfi
PDBsum5sfi
PubMed36153472
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

[Back to BioLiP]