Structure of PDB 5c2e Chain A Binding Site BS02

Receptor Information
>5c2e Chain A (length=323) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHR
SCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHT
LFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHF
SQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLE
EMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEF
WAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILP
PTEPLLKACRDNLSQWEKVIRGE
Ligand information
Ligand ID4PX
InChIInChI=1S/C19H18N4O3/c1-19(2,11-24)23-15-14(21-18(23)26)13-9-6-10-20-16(13)22(17(15)25)12-7-4-3-5-8-12/h3-10,24H,11H2,1-2H3,(H,21,26)
InChIKeyZQRNBXXBVMUYDO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(CO)N1C2=C(c3cccnc3N(C2=O)c4ccccc4)NC1=O
CACTVS 3.385CC(C)(CO)N1C(=O)NC2=C1C(=O)N(c3ccccc3)c4ncccc24
ACDLabs 12.01n3c2N(c1ccccc1)C(=O)C=4N(C(CO)(C)C)C(=O)NC=4c2ccc3
FormulaC19 H18 N4 O3
Name3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione
ChEMBL
DrugBank
ZINCZINC000263621355
PDB chain5c2e Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5c2e Discovery and Optimization of a Series of Pyrimidine-Based Phosphodiesterase 10A (PDE10A) Inhibitors through Fragment Screening, Structure-Based Design, and Parallel Synthesis.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y514 H515 D664 L665 S667 V668 I682 F686 M703 Q716 F719
Binding residue
(residue number reindexed from 1)		Y78 H79 D228 L229 S231 V232 I246 F250 M267 Q280 F283
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:5c2e, PDBe:5c2e, PDBj:5c2e
PDBsum5c2e
PubMed26378882
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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