Structure of PDB 5sfc Chain D Binding Site BS02

Receptor Information
>5sfc 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 IDIK6
InChIInChI=1S/C21H24N7O2/c1-26-18(20(30)27-9-5-10-27)15(12-22-26)19(29)24-17-8-11-28-13-16(23-21(28)25-17)14-6-3-2-4-7-14/h2-4,6-8,11,16,22H,5,9-10,12-13H2,1H3,(H2,23,24,25,29)/t16-/m0/s1
InChIKeyFJGQIDWDQVPFBV-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1NCC(=C1C(=O)N2CCC2)C(=O)Nc3cc[n]4C[C@H](Nc4n3)c5ccccc5
OpenEye OEToolkits 2.0.7CN1C(=C(CN1)C(=O)NC2=CC=[N]3CC(NC3=N2)c4ccccc4)C(=O)N5CCC5
CACTVS 3.385CN1NCC(=C1C(=O)N2CCC2)C(=O)Nc3cc[n]4C[CH](Nc4n3)c5ccccc5
FormulaC21 H24 N7 O2
Name3-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-(2-phenyl-2,3-dihydro-1~{H}-imidazo[1,2-a]pyrimidin-7-yl)-1,5-dihydropyrazole-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5sfc 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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PDB5sfc A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		I692 Y693 F696 P712 M713 K718 E721 V722 G725 F729
Binding residue
(residue number reindexed from 1)		I234 Y235 F238 P254 M255 K260 E263 V264 G267 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:5sfc, PDBe:5sfc, PDBj:5sfc
PDBsum5sfc
PubMed36153472
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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