Structure of PDB 4ael Chain B Binding Site BS02

Receptor Information
>4ael Chain B (length=323) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NASICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHR
SCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHT
LFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHF
SQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLE
EMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEF
WAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILP
PTEPLLKACRDNLSQWEKVIRGE
Ligand information
Ligand ID4HN
InChIInChI=1S/C23H17N3O2/c1-2-28-21-6-4-3-5-17(21)15-7-9-16(10-8-15)22-18(13-24)23(27)19-14-25-12-11-20(19)26-22/h3-12,14H,2H2,1H3,(H,26,27)
InChIKeyIMYDUDGJIZQSHN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCOc1ccccc1c2ccc(cc2)c3c(c(c4cnccc4n3)O)C#N
CACTVS 3.385CCOc1ccccc1c2ccc(cc2)c3nc4ccncc4c(O)c3C#N
ACDLabs 12.01N#Cc1c(O)c4c(nc1c3ccc(c2ccccc2OCC)cc3)ccnc4
FormulaC23 H17 N3 O2
Name2-(2'-ETHOXYBIPHENYL-4-YL)-4-HYDROXY-1,6-NAPHTHYRIDINE-3-CARBONITRILE
ChEMBLCHEMBL1957361
DrugBank
ZINCZINC000073310904
PDB chain4ael Chain B Residue 1771 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ael Discovery of 4-Hydroxy-1,6-Naphthyridine-3-Carbonitrile Derivatives as Novel Pde10A Inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I692 Y693 F696 M713 E721 V722 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		I246 Y247 F250 M267 E275 V276 G279 Q280 F283
Annotation score1
Binding affinityMOAD: ic50=12nM
BindingDB: IC50=12nM
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:4ael, PDBe:4ael, PDBj:4ael
PDBsum4ael
PubMed22321214
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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