Structure of PDB 4wcu Chain B Binding Site BS01

Receptor Information
>4wcu Chain B (length=333) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKT
FKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAV
FTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHL
AVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLK
TMVETKKVGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIM
EEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADL
VHPDAQDILDTLEDNREWYQSTIGQTEKFQFEL
Ligand information
Ligand ID3KQ
InChIInChI=1S/C24H22Cl2N2O5/c1-31-21-9-8-16(20(29)10-17-18(25)12-27-13-19(17)26)23(24(21)32-2)33-14-22(30)28-11-15-6-4-3-5-7-15/h3-9,12-13H,10-11,14H2,1-2H3,(H,28,30)
InChIKeyQAWMQQLOQHCIJW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCC(=O)NCc3ccccc3)c1OC
OpenEye OEToolkits 1.7.6COc1ccc(c(c1OC)OCC(=O)NCc2ccccc2)C(=O)Cc3c(cncc3Cl)Cl
ACDLabs 12.01Clc1c(c(Cl)cnc1)CC(=O)c3ccc(OC)c(OC)c3OCC(=O)NCc2ccccc2
FormulaC24 H22 Cl2 N2 O5
NameN-benzyl-2-{6-[(3,5-dichloropyridin-4-yl)acetyl]-2,3-dimethoxyphenoxy}acetamide
ChEMBLCHEMBL3315083
DrugBank
ZINCZINC000114779208
PDB chain4wcu Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wcu Discovery and Early Clinical Development of 2-{6-[2-(3,5-Dichloro-4-pyridyl)acetyl]-2,3-dimethoxyphenoxy}-N-propylacetamide (LEO 29102), a Soft-Drug Inhibitor of Phosphodiesterase 4 for Topical Treatment of Atopic Dermatitis.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		M273 D318 I336 F340 M357 Q369 F372 F432 Q433
Binding residue
(residue number reindexed from 1)		M189 D231 I249 F253 M270 Q282 F285 F329 Q330
Annotation score1
Binding affinityMOAD: ic50=3nM
BindingDB: IC50=3.0nM
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:4wcu, PDBe:4wcu, PDBj:4wcu
PDBsum4wcu
PubMed24984230
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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