Structure of PDB 5sef Chain A Binding Site BS01

Receptor Information
>5sef Chain A (length=314) 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
NLSQWEKVIRGEET
Ligand information
Ligand IDIFR
InChIInChI=1S/C17H24N8/c1-11-12(2)18-13(3)25-16(11)19-14(21-25)7-8-15-20-17(22-23(15)4)24-9-5-6-10-24/h5-10H2,1-4H3
InChIKeyGSUJGEYMUQOWQA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(nc(n2c1nc(n2)CCc3nc(nn3C)N4CCCC4)C)C
ACDLabs 12.01Cn1nc(nc1CCc1nc2c(C)c(C)nc(C)n2n1)N1CCCC1
CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)nc(C)c(C)c3n2)N4CCCC4
FormulaC17 H24 N8
Name(4R)-5,7,8-trimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine
ChEMBLCHEMBL3975467
DrugBank
ZINC
PDB chain5sef Chain A Residue 801 [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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PDB5sef A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Resolution2.29 Å
Binding residue
(original residue number in PDB)		V678 I692 Y693 F696 M713 E721 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		V221 I235 Y236 F239 M256 E264 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

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Molecular Function
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Biological Process
External links
PDB RCSB:5sef, PDBe:5sef, PDBj:5sef
PDBsum5sef
PubMed36153472
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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