Structure of PDB 5sfx Chain A Binding Site BS02

Receptor Information
>5sfx 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 IDIQJ
InChIInChI=1S/C18H18N6O3S/c1-10(25)20-18-22-13-8-11(4-5-14(13)28-18)21-16(26)15-12(9-19-23(15)2)17(27)24-6-3-7-24/h4-5,8-9H,3,6-7H2,1-2H3,(H,21,26)(H,20,22,25)
InChIKeyUCYBJNHBSXSKDB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccc4sc(NC(C)=O)nc4c3
OpenEye OEToolkits 2.0.7CC(=O)Nc1nc2cc(ccc2s1)NC(=O)c3c(cnn3C)C(=O)N4CCC4
ACDLabs 12.01O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1cc2nc(NC(C)=O)sc2cc1
FormulaC18 H18 N6 O3 S
NameN-(2-acetamido-1,3-benzothiazol-5-yl)-4-(azetidine-1-carbonyl)-1-methyl-1H-pyrazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5sfx 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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PDB5sfx A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		I692 Y693 M713 E721 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		I235 Y236 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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5sfx, PDBe:5sfx, PDBj:5sfx
PDBsum5sfx
PubMed36153472
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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