Structure of PDB 7f2l Chain B Binding Site BS02

Receptor Information
>7f2l Chain B (length=320) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDT
LITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEIL
AAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLL
QEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKK
VTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFF
RQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPD
AQDILDTLEDNREWYQSTIP
Ligand information
Ligand ID1AS
InChIInChI=1S/C35H33FO8/c1-20(2)8-13-24-30-26(18-28(33(24)40-5)42-19-21-9-11-22(36)12-10-21)43-27-17-25-23(14-15-35(3,4)44-25)34(31(27)32(30)39)41-16-6-7-29(37)38/h6-12,14-15,17-18H,13,16,19H2,1-5H3,(H,37,38)/b7-6+
InChIKeyOVSHRJGAYOZGQR-VOTSOKGWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=CCc1c2c(cc(c1OC)OCc3ccc(cc3)F)Oc4cc5c(c(c4C2=O)OCC=CC(=O)O)C=CC(O5)(C)C)C
OpenEye OEToolkits 2.0.7CC(=CCc1c2c(cc(c1OC)OCc3ccc(cc3)F)Oc4cc5c(c(c4C2=O)OC/C=C/C(=O)O)C=CC(O5)(C)C)C
CACTVS 3.385COc1c(CC=C(C)C)c2C(=O)c3c(Oc2cc1OCc4ccc(F)cc4)cc5OC(C)(C)C=Cc5c3OC/C=C/C(O)=O
CACTVS 3.385COc1c(CC=C(C)C)c2C(=O)c3c(Oc2cc1OCc4ccc(F)cc4)cc5OC(C)(C)C=Cc5c3OCC=CC(O)=O
FormulaC35 H33 F O8
Name(~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
ChEMBLCHEMBL4877549
DrugBank
ZINC
PDB chain7f2l Chain B Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7f2l Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety.
Resolution2.10111 Å
Binding residue
(original residue number in PDB)		Y159 H160 H164 M273 D318 W332 T333 I336 M357 Q369 G371 F372
Binding residue
(residue number reindexed from 1)		Y68 H69 H73 M182 D227 W241 T242 I245 M266 Q278 G280 F281
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7f2l, PDBe:7f2l, PDBj:7f2l
PDBsum7f2l
PubMed34520193
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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