Structure of PDB 4w1o Chain A Binding Site BS01

Receptor Information
>4w1o Chain A (length=322) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPV
DTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLE
ILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFK
LLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVET
KKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEE
FFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVH
PDAQDILDTLEDNREWYQSTIP
Ligand information
Ligand ID3GJ
InChIInChI=1S/C19H17Cl2N3O4/c1-3-12-7-13(28-24-12)10-27-17-6-11(4-5-16(17)26-2)19(25)23-18-14(20)8-22-9-15(18)21/h4-9H,3,10H2,1-2H3,(H,22,23,25)
InChIKeyARYYWFZNZSTMAU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1cc(COc2cc(ccc2OC)C(=O)Nc3c(Cl)cncc3Cl)on1
ACDLabs 12.01Clc1cncc(Cl)c1NC(=O)c3cc(OCc2onc(c2)CC)c(OC)cc3
OpenEye OEToolkits 1.9.2CCc1cc(on1)COc2cc(ccc2OC)C(=O)Nc3c(cncc3Cl)Cl
FormulaC19 H17 Cl2 N3 O4
NameN-(3,5-dichloropyridin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methoxy]-4-methoxybenzamide
ChEMBL
DrugBank
ZINCZINC000224699619
PDB chain4w1o Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4w1o 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
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y159 M273 D318 L319 N321 T333 I336 F340 M357 Q369 F372
Binding residue
(residue number reindexed from 1)		Y70 M184 D229 L230 N232 T244 I247 F251 M268 Q280 F283
Annotation score1
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4w1o, PDBe:4w1o, PDBj:4w1o
PDBsum4w1o
PubMed24984230
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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