Structure of PDB 5se2 Chain C Binding Site BS02

Receptor Information
>5se2 Chain C (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 IDIBY
InChIInChI=1S/C21H19N3/c1-24-15-20(16-7-3-2-4-8-16)23-21(24)14-13-18-12-11-17-9-5-6-10-19(17)22-18/h2-12,15H,13-14H2,1H3
InChIKeyIQXLHLPDOHCJMU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		Cn1cc(nc1CCc2ccc3ccccc3n2)c4ccccc4
ACDLabs 12.01Cn1cc(nc1CCc1ccc2ccccc2n1)c1ccccc1
FormulaC21 H19 N3
Name2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]quinoline
ChEMBL
DrugBank
ZINC
PDB chain5se2 Chain C Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5se2 A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S677 I692 Y693 F696 P712 M713 E721 V722 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		S220 I235 Y236 F239 P255 M256 E264 V265 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

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Molecular Function
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Biological Process
External links
PDB RCSB:5se2, PDBe:5se2, PDBj:5se2
PDBsum5se2
PubMed36153472
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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