Structure of PDB 4lm2 Chain A Binding Site BS01

Receptor Information
>4lm2 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 ID8ZE
InChIInChI=1S/C9H10O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5,10H,3-4,6H2
InChIKeyFFLHNBGNAWYMRH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(cc1CO)OCCO2
CACTVS 3.385OCc1ccc2OCCOc2c1
ACDLabs 12.01O1c2c(OCC1)cc(cc2)CO
FormulaC9 H10 O3
Name2,3-dihydro-1,4-benzodioxin-6-ylmethanol
ChEMBLCHEMBL4582404
DrugBank
ZINCZINC000004271837
PDB chain4lm2 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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PDB4lm2 Identification and Optimization of PDE10A Inhibitors Using Fragment-Based Screening by Nanocalorimetry and X-ray Crystallography.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		S677 I692 Q726 F729
Binding residue
(residue number reindexed from 1)		S232 I247 Q281 F284
Annotation score1
Binding affinityMOAD: Ki=940uM
PDBbind-CN: -logKd/Ki=3.03,Ki=940uM
BindingDB: Ki=940000nM
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:4lm2, PDBe:4lm2, PDBj:4lm2
PDBsum4lm2
PubMed24375910
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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