Structure of PDB 5sep Chain D Binding Site BS02

Receptor Information
>5sep Chain D (length=310) 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
LSQWEKVIRG
Ligand information
Ligand IDIGI
InChIInChI=1S/C18H24N6/c1-12-10-19-13(2)18-21-16(22-24(12)18)8-9-17-20-15(11-23(17)3)14-6-4-5-7-14/h10-11,14H,4-9H2,1-3H3
InChIKeyIHMORQYQBFBCKC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cn1cc(nc1CCc1nc2c(C)ncc(C)n2n1)C1CCCC1
CACTVS 3.385Cn1cc(nc1CCc2nn3c(C)cnc(C)c3n2)C4CCCC4
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(cn3C)C4CCCC4)C
FormulaC18 H24 N6
Name(4S)-2-[2-(4-cyclopentyl-1-methyl-1H-imidazol-2-yl)ethyl]-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine
ChEMBL
DrugBank
ZINC
PDB chain5sep Chain D 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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PDB5sep A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Resolution2.1 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:5sep, PDBe:5sep, PDBj:5sep
PDBsum5sep
PubMed36153472
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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