Structure of PDB 1xmu Chain B Binding Site BS02

Receptor Information
>1xmu Chain B (length=323) 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
QPDAQDILDTLEDNRNWYQSMIP
Ligand information
Ligand IDROF
InChIInChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)
InChIKeyMNDBXUUTURYVHR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341FC(F)Oc1ccc(cc1OCC2CC2)C(=O)Nc3c(Cl)cncc3Cl
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)Nc2c(cncc2Cl)Cl)OCC3CC3)OC(F)F
ACDLabs 10.04Clc3c(NC(=O)c2ccc(OC(F)F)c(OCC1CC1)c2)c(Cl)cnc3
FormulaC17 H14 Cl2 F2 N2 O3
Name3-(CYCLOPROPYLMETHOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-(DIFLUOROMETHOXY)BENZAMIDE;
ROFLUMILAST
ChEMBLCHEMBL193240
DrugBankDB01656
ZINCZINC000000592419
PDB chain1xmu Chain B Residue 102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xmu Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		M347 D392 L393 N395 Y403 W406 T407 I410 S442 Q443 F446
Binding residue
(residue number reindexed from 1)		M185 D230 L231 N233 Y241 W244 T245 I248 S280 Q281 F284
Annotation score1
Binding affinityMOAD: ic50=0.84nM
BindingDB: IC50=0.398nM,Ki=0.398107nM
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:1xmu, PDBe:1xmu, PDBj:1xmu
PDBsum1xmu
PubMed15576036
UniProtQ07343|PDE4B_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4B (Gene Name=PDE4B)

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