Structure of PDB 1xm6 Chain A Binding Site BS02

Receptor Information
>1xm6 Chain A (length=338) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRIS
SDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDL
EILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGF
KLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVE
TKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIME
EFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLV
QPDAQDILDTLEDNRNWYQSMIPCQGLMEKFQFELTLD
Ligand information
Ligand ID5RM
InChIInChI=1S/C14H19NO4/c1-4-7-18-12-8-10(5-6-11(12)17-3)14(2)9-15-13(16)19-14/h5-6,8H,4,7,9H2,1-3H3,(H,15,16)/t14-/m0/s1
InChIKeyPCCPERGCFKIYIS-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CCCOc1cc(ccc1OC)[C@]2(C)CNC(=O)O2
OpenEye OEToolkits 1.6.1CCCOc1cc(ccc1OC)C2(CNC(=O)O2)C
OpenEye OEToolkits 1.6.1CCCOc1cc(ccc1OC)[C@@]2(CNC(=O)O2)C
CACTVS 3.352CCCOc1cc(ccc1OC)[C]2(C)CNC(=O)O2
FormulaC14 H19 N O4
Name(5R)-5-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-oxazolidin-2-one;
(R)-MESOPRAM
ChEMBLCHEMBL603830
DrugBankDB01647
ZINCZINC000003791675
PDB chain1xm6 Chain A Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xm6 Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
Resolution1.92 Å
Binding residue
(original residue number in PDB)		T407 I410 F414 S442 Q443 F446
Binding residue
(residue number reindexed from 1)		T245 I248 F252 S280 Q281 F284
Annotation score1
Binding affinityMOAD: ic50=0.42uM
PDBbind-CN: -logKd/Ki=6.38,IC50=0.42uM
BindingDB: IC50=420nM
Enzymatic activity
Enzyme Commision number 3.1.4.53: 3',5'-cyclic-AMP 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:1xm6, PDBe:1xm6, PDBj:1xm6
PDBsum1xm6
PubMed15576036
UniProtQ07343|PDE4B_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4B (Gene Name=PDE4B)

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