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Receptor Information

>2fm0 Chain D (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 ID

M98

InChI

InChI=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-/m0/s1

InChIKey

SPOLCPORTSDTGD-HNNXBMFYSA-N

SMILES

Software	SMILES
ACDLabs 10.04	FC(F)Oc2ccc(cc2OC1CC1)C(c3ncc(s3)C(O)(C(F)(F)F)C(F)(F)F)Cc4c[n+]([O-])ccc4
OpenEye OEToolkits 1.5.0	c1cc(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 3.341	OC(c1sc(nc1)[CH](Cc2ccc[n+]([O-])c2)c3ccc(OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F
CACTVS 3.341	OC(c1sc(nc1)[C@@H](Cc2ccc[n+]([O-])c2)c3ccc(OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.5.0	c1cc(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

Formula

C23 H18 F8 N2 O4 S

Name

(S)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-2-YL)ETHY L)PYRIDINE 1-OXIDE;
2-{2-[(1S)-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

PDB chain

2fm0 Chain D Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2fm0 Enantiomer Discrimination Illustrated by the High Resolution Crystal Structures of Type 4 Phosphodiesterase
Resolution	2.0 Å
Binding residue (original residue number in PDB)	M273 D318 N321 Y329 W332 T333 I336 Q369 F372
Binding residue (residue number reindexed from 1)	M195 D240 N243 Y251 W254 T255 I258 Q291 F294
Annotation score	1
Binding affinity	MOAD: ic50=0.4nM BindingDB: IC50=0.4nM

Enzyme Commision number

3.1.4.53: 3',5'-cyclic-AMP phosphodiesterase.

	Molecular Function
GO:0004114	3',5'-cyclic-nucleotide phosphodiesterase activity
GO:0008081	phosphoric diester hydrolase activity

	Biological Process
GO:0007165	signal transduction

PDB	RCSB:2fm0, PDBe:2fm0, PDBj:2fm0
PDBsum	2fm0
PubMed	16539372
UniProt	Q08499\|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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Structure of PDB 2fm0 Chain D Binding Site BS02