Structure of PDB 2fm5 Chain A Binding Site BS02

Receptor Information
>2fm5 Chain A (length=334) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPRFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQE
RDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLST
PALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSV
LENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMN
LLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQL
YRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVH
PLWETWADLVHPDAQDILDTLEDNREWYQSTIPQ
Ligand information
Ligand IDM99
InChIInChI=1S/C23H18F8N2O4S/c24-20(25)37-16-6-3-13(9-17(16)36-14-4-5-14)15(8-12-2-1-7-33(35)11-12)19-32-10-18(38-19)21(34,22(26,27)28)23(29,30)31/h1-3,6-7,9-11,14-15,20,34H,4-5,8H2/t15-/m1/s1
InChIKeySPOLCPORTSDTGD-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[O-])C[C@H](c2ccc(c(c2)OC3CC3)OC(F)F)c4ncc(s4)C(C(F)(F)F)(C(F)(F)F)O
ACDLabs 10.04FC(F)Oc2ccc(cc2OC1CC1)C(c3ncc(s3)C(O)(C(F)(F)F)C(F)(F)F)Cc4c[n+]([O-])ccc4
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[O-])CC(c2ccc(c(c2)OC3CC3)OC(F)F)c4ncc(s4)C(C(F)(F)F)(C(F)(F)F)O
CACTVS 3.341OC(c1sc(nc1)[CH](Cc2ccc[n+]([O-])c2)c3ccc(OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F
CACTVS 3.341OC(c1sc(nc1)[C@H](Cc2ccc[n+]([O-])c2)c3ccc(OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F
FormulaC23 H18 F8 N2 O4 S
Name(R)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-2-YL)ETHYL)PYRIDINE 1-OXIDE;
2-{2-[(1R)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHENYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1,1,1,3,3,3-HEXAFLUOROPROPAN-2-OL
ChEMBL
DrugBank
ZINCZINC000014955495
PDB chain2fm5 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2fm5 Enantiomer Discrimination Illustrated by the High Resolution Crystal Structures of Type 4 Phosphodiesterase
Resolution2.03 Å
Binding residue
(original residue number in PDB)
M273 D318 N321 Y329 W332 T333 I336 M357 Q369 F372
Binding residue
(residue number reindexed from 1)
M195 D240 N243 Y251 W254 T255 I258 M279 Q291 F294
Annotation score1
Binding affinityMOAD: ic50=43nM
PDBbind-CN: -logKd/Ki=7.37,IC50=43nM
BindingDB: IC50=43nM
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:2fm5, PDBe:2fm5, PDBj:2fm5
PDBsum2fm5
PubMed16539372
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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