Structure of PDB 4lm3 Chain A Binding Site BS01

Receptor Information
>4lm3 Chain A (length=331) 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
PPTEPLLKACRDNLSQWEKVIRGEETATWIS
Ligand information
Ligand ID9ZE
InChIInChI=1S/C10H10O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3
InChIKeyHGVWMTAIIYNQSI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)c1ccc2OCCOc2c1
ACDLabs 12.01O=C(c1ccc2OCCOc2c1)C
OpenEye OEToolkits 1.7.6CC(=O)c1ccc2c(c1)OCCO2
FormulaC10 H10 O3
Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
ChEMBLCHEMBL4557075
DrugBank
ZINCZINC000003861306
PDB chain4lm3 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lm3 Identification and Optimization of PDE10A Inhibitors Using Fragment-Based Screening by Nanocalorimetry and X-ray Crystallography.
Resolution1.49 Å
Binding residue
(original residue number in PDB)		S677 I692 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		S232 I247 M268 Q281 F284
Annotation score1
Binding affinityMOAD: Ki=1200uM
PDBbind-CN: -logKd/Ki=2.92,Ki=1200uM
BindingDB: Ki=1200000nM
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:4lm3, PDBe:4lm3, PDBj:4lm3
PDBsum4lm3
PubMed24375910
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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