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BioLiP

Structure of PDB 3ly2 Chain F Binding Site BS01

Receptor Information
>3ly2 Chain F (length=329) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VNTENEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLK
TFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDA
VFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHH
LAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADL
KTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWT
DRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWET
WADLVQPDAQDILDTLEDNRNWYQSMIPQ
Ligand information
Ligand IDZ72
InChIInChI=1S/C20H18Cl2N2O4/c1-26-16-7-6-12-15(24-18-13(21)9-23-10-14(18)22)8-17(25)28-19(12)20(16)27-11-4-2-3-5-11/h6-11H,2-5H2,1H3,(H,23,24)
InChIKeyYUTTWVBLGONANE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc2C(=CC(=O)Oc2c1OC3CCCC3)Nc4c(Cl)cncc4Cl
OpenEye OEToolkits 1.7.0COc1ccc2c(c1OC3CCCC3)OC(=O)C=C2Nc4c(cncc4Cl)Cl
ACDLabs 12.01Clc1cncc(Cl)c1NC=2c4c(OC(=O)C=2)c(OC3CCCC3)c(OC)cc4
FormulaC20 H18 Cl2 N2 O4
Name8-(cyclopentyloxy)-4-[(3,5-dichloropyridin-4-yl)amino]-7-methoxy-2H-chromen-2-one
ChEMBLCHEMBL1096812
DrugBank
ZINCZINC000100103896
PDB chain3ly2 Chain F Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3ly2 Water-soluble PDE4 inhibitors for the treatment of dry eye.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		H234 M347 D392 L393 N395 I410 M411 M431 S442 Q443 F446
Binding residue
(residue number reindexed from 1)		H77 M190 D235 L236 N238 I253 M254 M274 S285 Q286 F289
Annotation score1
Binding affinityBindingDB: IC50=5nM
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:3ly2, PDBe:3ly2, PDBj:3ly2
PDBsum3ly2
PubMed20378348
UniProtQ07343|PDE4B_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4B (Gene Name=PDE4B)

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