Structure of PDB 5se0 Chain D Binding Site BS02

Receptor Information
>5se0 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 IDIBJ
InChIInChI=1S/C23H22N8O2/c32-10-9-31-21(11-20(30-31)18-3-1-2-8-26-18)29-23(33)22-19(27-16-12-24-14-25-13-16)7-6-17(28-22)15-4-5-15/h1-3,6-8,11-15,27,32H,4-5,9-10H2,(H,29,33)
InChIKeyPNQGMRYTSZRWLB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01OCCn1nc(cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1)c1ccccn1
OpenEye OEToolkits 2.0.7c1ccnc(c1)c2cc(n(n2)CCO)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5
CACTVS 3.385OCCn1nc(cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c5ccccn5
FormulaC23 H22 N8 O2
Name6-cyclopropyl-N-[1-(2-hydroxyethyl)-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
ChEMBLCHEMBL3642183
DrugBank
ZINCZINC000096167383
PDB chain5se0 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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PDB5se0 A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		S677 I692 Y693 M713 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		S219 I234 Y235 M255 G267 Q268 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

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Molecular Function
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Biological Process
External links
PDB RCSB:5se0, PDBe:5se0, PDBj:5se0
PDBsum5se0
PubMed36153472
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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