Structure of PDB 5sew Chain A Binding Site BS02

Receptor Information
>5sew Chain A (length=316) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELE
KLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGL
LIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLE
GHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNL
NNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKL
GIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACR
DNLSQWEKVIRGEETA
Ligand information
Ligand IDII5
InChIInChI=1S/C21H24N8O3/c1-22-21(31)19-17(11-25-29(19)7-8-32-2)28-20(30)18-16(26-14-9-23-12-24-10-14)6-5-15(27-18)13-3-4-13/h5-6,9-13,26H,3-4,7-8H2,1-2H3,(H,22,31)(H,28,30)
InChIKeyZWUJHQATHVUVOH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)c1c(cnn1CCOC)NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4
CACTVS 3.385CNC(=O)c1n(CCOC)ncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4
ACDLabs 12.01COCCn1ncc(NC(=O)c2nc(ccc2Nc2cncnc2)C2CC2)c1C(=O)NC
FormulaC21 H24 N8 O3
Name6-cyclopropyl-N-[1-(2-methoxyethyl)-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
ChEMBLCHEMBL3685439
DrugBank
ZINCZINC000140735966
PDB chain5sew 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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PDB5sew A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S677 T685 T688 A689 I692 F696 M713 Q726 G728 F729
Binding residue
(residue number reindexed from 1)		S221 T229 T232 A233 I236 F240 M257 Q270 G272 F273
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:5sew, PDBe:5sew, PDBj:5sew
PDBsum5sew
PubMed36153472
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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