5D4A: Crystal Structure Of Fabp4 In Complex With 3-(2-phenyl-1h-indol-1-yl) Propanoic Acid

Citation:
Abstract
X-ray crystal structural determination of FABP4 in complex with four inhibitors revealed the complex binding modes, and the resulting observations led to improvement of the inhibitory potency of FABP4 inhibitors. However, the detailed structure-activity relationship (SAR) could not be explained from these structural observations. For a more detailed understanding of the interactions between FABP4 and inhibitors, fragment molecular orbital analyses were performed. These analyses revealed that the total interfragment interaction energies of FABP4 and each inhibitor correlated with the ranking of the K i value for the four inhibitors. Furthermore, interactions between each inhibitor and amino acid residues in FABP4 were identified. The oxygen atom of Lys58 in FABP4 was found to be very important for strong interactions with FABP4. These results might provide useful information for the development of novel potent FABP4 inhibitors.
PDB ID: 5D4ADownload
MMDB ID: 140220
PDB Deposition Date: 2015/8/7
Updated in MMDB: 2016/06
Experimental Method:
x-ray diffraction
Resolution: 1.7  Å
Source Organism:
Similar Structures:
Biological Unit for 5D4A: monomeric; determined by author
Molecular Components in 5D4A
Label Count Molecule
Protein (1 molecule)
1
Fatty Acid-binding Protein, Adipocyte(Gene symbol: FABP4)
Molecule annotation
Chemical (1 molecule)
1
1
* Click molecule labels to explore molecular sequence information.

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