Structure of PDB 4mse Chain A Binding Site BS01

Receptor Information
>4mse Chain A (length=330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGTSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVH
RSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNH
TLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHH
FSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQL
EEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAE
FWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQIL
PPTEPLLKACRDNLSQWEKVIRGEETATWI
Ligand information
Ligand ID2ZU
InChIInChI=1S/C18H14N2OS/c1-12-19-17-10-15(8-9-18(17)22-12)21-11-14-7-6-13-4-2-3-5-16(13)20-14/h2-10H,11H2,1H3
InChIKeyDZPJYJCYZZYODA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1sc2ccc(OCc3ccc4ccccc4n3)cc2n1
OpenEye OEToolkits 1.7.6Cc1nc2cc(ccc2s1)OCc3ccc4ccccc4n3
ACDLabs 12.01n3c4cc(OCc1nc2c(cc1)cccc2)ccc4sc3C
FormulaC18 H14 N2 O S
Name2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}quinoline
ChEMBLCHEMBL4453729
DrugBank
ZINCZINC000098208364
PDB chain4mse Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mse Identification and optimization of PDE10A inhibitors using fragment-based screening by nanocalorimetry and X-ray crystallography.
Resolution2.81 Å
Binding residue
(original residue number in PDB)		Y693 M713 E721 G725 F729
Binding residue
(residue number reindexed from 1)		Y248 M268 E276 G280 F284
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.16,Ki=0.69uM
BindingDB: Ki=5500nM
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:4mse, PDBe:4mse, PDBj:4mse
PDBsum4mse
PubMed24375910
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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