Structure of PDB 5sfq Chain A Binding Site BS02

Receptor Information
>5sfq Chain A (length=313) 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
NLSQWEKVIRGEE
Ligand information
Ligand IDIO7
InChIInChI=1S/C14H16F2N6O2/c1-20-12(9(7-17-20)14(24)21-4-2-5-21)13(23)18-11-3-6-22(19-11)8-10(15)16/h3,6-7,10H,2,4-5,8H2,1H3,(H,18,19,23)
InChIKeyOVCHQOHIOZNBKD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn(CC(F)F)n3
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn(n3)CC(F)F
ACDLabs 12.01O=C(c1cnn(C)c1C(=O)Nc1ccn(CC(F)F)n1)N1CCC1
FormulaC14 H16 F2 N6 O2
Name4-(azetidine-1-carbonyl)-N-[1-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-1-methyl-1H-pyrazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5sfq 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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PDB5sfq A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		I692 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		I235 M256 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5sfq, PDBe:5sfq, PDBj:5sfq
PDBsum5sfq
PubMed36153472
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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