Structure of PDB 3iad Chain D Binding Site BS01
Receptor Information
>3iad Chain D (length=339) Species:
9606
(Homo sapiens) [
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QEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKI
PVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTD
LEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVG
FKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMV
ETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIM
EEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADL
VHPDAQDILDTLEDNREWYQSTIPQGNQVSEFISNTFLD
Ligand information
Ligand ID
15X
InChI
InChI=1S/C21H18FN3O4/c1-29-18-10-7-15(11-13-5-8-16(9-6-13)24-21(23)26)20(22)19(18)14-3-2-4-17(12-14)25(27)28/h2-10,12H,11H2,1H3,(H3,23,24,26)
InChIKey
ANIKIUAKBPWSRA-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.352
COc1ccc(Cc2ccc(NC(N)=O)cc2)c(F)c1c3cccc(c3)[N](=O)=O
ACDLabs 11.02
O=N(=O)c3cccc(c1c(F)c(ccc1OC)Cc2ccc(NC(=O)N)cc2)c3
OpenEye OEToolkits 1.7.0
COc1ccc(c(c1c2cccc(c2)N(=O)=O)F)Cc3ccc(cc3)NC(=O)N
Formula
C21 H18 F N3 O4
Name
1-{4-[(2-fluoro-6-methoxy-3'-nitrobiphenyl-3-yl)methyl]phenyl}urea
ChEMBL
CHEMBL1229663
DrugBank
ZINC
ZINC000044667950
PDB chain
3iad Chain D Residue 901 [
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Receptor-Ligand Complex Structure
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PDB
3iad
Design of phosphodiesterase 4D (PDE4D) allosteric modulators for enhancing cognition with improved safety.
Resolution
2.65 Å
Binding residue
(original residue number in PDB)
H326 H370 S534 Q535 F538 F599
Binding residue
(residue number reindexed from 1)
H73 H117 S281 Q282 F285 F332
Annotation score
1
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:3iad
,
PDBe:3iad
,
PDBj:3iad
PDBsum
3iad
PubMed
20037581
UniProt
Q08499
|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)
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