Structure of PDB 3fo9 Chain L Binding Site BS01

Receptor Information
>3fo9 Chain L (length=219) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELVMTQTPLSLPVSLGDQASISCRSSQSLVHSYGNTFLNWYLQKSGQSPK
LLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYFCSQGTHVP
YTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDIN
VKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCE
ATHKTSTSPIVKSFNRNEC
Ligand information
Ligand IDDIK
InChIInChI=1S/C18H23NO4/c1-13(2)12-16(20)11-8-14-6-9-15(10-7-14)19-17(21)4-3-5-18(22)23/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,19,21)(H,22,23)
InChIKeySZAPYZUSRJAHQP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=CC(=O)CCc1ccc(cc1)NC(=O)CCCC(=O)O)C
CACTVS 3.341CC(C)=CC(=O)CCc1ccc(NC(=O)CCCC(O)=O)cc1
ACDLabs 10.04O=C(O)CCCC(=O)Nc1ccc(cc1)CCC(=O)\C=C(/C)C
FormulaC18 H23 N O4
Name5-{[4-(5-methyl-3-oxohex-4-en-1-yl)phenyl]amino}-5-oxopentanoic acid
ChEMBL
DrugBank
ZINCZINC000058638408
PDB chain3fo9 Chain H Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3fo9 Direct observation of an enamine intermediate in amine catalysis
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y36 G91 F98
Binding residue
(residue number reindexed from 1)		Y41 G96 F103
Annotation score1
External links