Structure of PDB 7f2k Chain A Binding Site BS02

Receptor Information
>7f2k Chain A (length=322) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKI
PVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTD
LEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVG
FKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMV
ETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIM
EEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADL
VHPDAQDILDTLEDNREWYQST
Ligand information
Ligand ID0X8
InChIInChI=1S/C28H28O8/c1-15(2)8-9-17-23-20(13-18(29)26(17)33-5)35-21-14-19-16(10-11-28(3,4)36-19)27(24(21)25(23)32)34-12-6-7-22(30)31/h6-8,10-11,13-14,29H,9,12H2,1-5H3,(H,30,31)/b7-6+
InChIKeyMNXWRBYYPDGMTA-VOTSOKGWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=CCc1c2c(cc(c1OC)O)Oc3cc4c(c(c3C2=O)OCC=CC(=O)O)C=CC(O4)(C)C)C
CACTVS 3.385COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OCC=CC(O)=O)c3C(=O)c2c1CC=C(C)C
OpenEye OEToolkits 2.0.7CC(=CCc1c2c(cc(c1OC)O)Oc3cc4c(c(c3C2=O)OC/C=C/C(=O)O)C=CC(O4)(C)C)C
CACTVS 3.385COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OC\C=C\C(O)=O)c3C(=O)c2c1CC=C(C)C
FormulaC28 H28 O8
Name(~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
ChEMBLCHEMBL4855047
DrugBank
ZINC
PDB chain7f2k Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7f2k Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety.
Resolution2.10002 Å
Binding residue
(original residue number in PDB)		Y159 H160 H164 M273 P322 T333 I336 M357 F372
Binding residue
(residue number reindexed from 1)		Y72 H73 H77 M186 P235 T246 I249 M270 F285
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:7f2k, PDBe:7f2k, PDBj:7f2k
PDBsum7f2k
PubMed34520193
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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