Structure of PDB 5sed Chain A Binding Site BS02

Receptor Information
>5sed 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 IDIEU
InChIInChI=1S/C23H24ClN5O2/c1-28-14-20(16-5-3-2-4-6-16)25-21(28)15-31-23-26-19-8-7-17(24)13-18(19)22(27-23)29-9-11-30-12-10-29/h2-8,13,20H,9-12,14-15H2,1H3/t20-/m1/s1
InChIKeySAGHOXVSZFTRQH-HXUWFJFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C[CH](N=C1COc2nc3ccc(Cl)cc3c(n2)N4CCOCC4)c5ccccc5
OpenEye OEToolkits 2.0.7CN1CC(N=C1COc2nc3ccc(cc3c(n2)N4CCOCC4)Cl)c5ccccc5
ACDLabs 12.01CN1CC(N=C1COc1nc(N2CCOCC2)c2cc(Cl)ccc2n1)c1ccccc1
CACTVS 3.385CN1C[C@@H](N=C1COc2nc3ccc(Cl)cc3c(n2)N4CCOCC4)c5ccccc5
FormulaC23 H24 Cl N5 O2
Name6-chloro-2-{[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}-4-(morpholin-4-yl)quinazoline
ChEMBL
DrugBank
ZINC
PDB chain5sed 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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PDB5sed A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		L675 I692 Y693 P712 M713 E721 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		L218 I235 Y236 P255 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
View graph for
Biological Process
External links
PDB RCSB:5sed, PDBe:5sed, PDBj:5sed
PDBsum5sed
PubMed36153472
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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