Fluorine in PDB 3fr4: N-Benzyl-Indolo Carboxylic Acids: Design and Synthesis of Potent and Selective Adipocyte Fatty-Acid Binding Protein (A-Fabp) Inhibitors

The structure of N-Benzyl-Indolo Carboxylic Acids: Design and Synthesis of Potent and Selective Adipocyte Fatty-Acid Binding Protein (A-Fabp) Inhibitors, PDB code: 3fr4 was solved by T.Barf, K.Hammer, F.Lehmann, S.Haile, E.Axen, C.Medina, J.Uppenberg, S.Svensson, L.Rondahl, T.Lundb Ck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.16
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	72.034, 53.628, 31.896, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 27

The binding sites of Fluorine atom in the N-Benzyl-Indolo Carboxylic Acids: Design and Synthesis of Potent and Selective Adipocyte Fatty-Acid Binding Protein (A-Fabp) Inhibitors (pdb code 3fr4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the N-Benzyl-Indolo Carboxylic Acids: Design and Synthesis of Potent and Selective Adipocyte Fatty-Acid Binding Protein (A-Fabp) Inhibitors, PDB code: 3fr4:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the N-Benzyl-Indolo Carboxylic Acids: Design and Synthesis of Potent and Selective Adipocyte Fatty-Acid Binding Protein (A-Fabp) Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of N-Benzyl-Indolo Carboxylic Acids: Design and Synthesis of Potent and Selective Adipocyte Fatty-Acid Binding Protein (A-Fabp) Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:24.7 occ:1.00 F27 A:F8A501 0.0 24.7 1.0 C24 A:F8A501 1.3 22.3 1.0 F25 A:F8A501 2.1 21.6 1.0 F26 A:F8A501 2.2 21.2 1.0 C19 A:F8A501 2.3 22.1 1.0 C20 A:F8A501 2.6 21.6 1.0 CB A:ALA36 3.0 21.7 1.0 OG A:SER55 3.1 18.3 1.0 CD2 A:PHE57 3.2 30.9 1.0 CB A:SER55 3.4 21.1 1.0 C18 A:F8A501 3.7 23.9 1.0 C21 A:F8A501 4.0 22.8 1.0 CE2 A:PHE57 4.1 31.4 1.0 CG A:PRO38 4.1 24.1 1.0 CB A:PRO38 4.1 23.2 1.0 CB A:PHE57 4.1 26.1 1.0 CG A:PHE57 4.1 28.5 1.0 C17 A:F8A501 4.3 22.2 1.0 CD A:PRO38 4.3 24.1 1.0 CA A:ALA36 4.4 23.5 1.0 O A:ALA33 4.5 21.3 1.0 O A:HOH241 4.7 22.5 1.0 O A:LYS58 4.7 25.5 1.0 CA A:ALA33 4.7 22.2 1.0 C23 A:F8A501 4.8 20.1 1.0 C A:ALA36 4.8 23.4 1.0 N A:PRO38 4.8 23.7 1.0 C22 A:F8A501 4.9 22.0 1.0 CA A:SER55 4.9 21.5 1.0 CA A:PRO38 5.0 23.7 1.0 O A:HOH239 5.0 25.9 1.0

Fluorine binding site 2 out of 3 in the N-Benzyl-Indolo Carboxylic Acids: Design and Synthesis of Potent and Selective Adipocyte Fatty-Acid Binding Protein (A-Fabp) Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of N-Benzyl-Indolo Carboxylic Acids: Design and Synthesis of Potent and Selective Adipocyte Fatty-Acid Binding Protein (A-Fabp) Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:21.6 occ:1.00 F25 A:F8A501 0.0 21.6 1.0 C24 A:F8A501 1.3 22.3 1.0 F26 A:F8A501 2.1 21.2 1.0 F27 A:F8A501 2.1 24.7 1.0 C19 A:F8A501 2.3 22.1 1.0 C18 A:F8A501 3.0 23.9 1.0 C17 A:F8A501 3.0 22.2 1.0 CD2 A:PHE57 3.1 30.9 1.0 CE2 A:PHE57 3.3 31.4 1.0 CB A:ALA33 3.3 21.8 1.0 CA A:ALA33 3.3 22.2 1.0 C20 A:F8A501 3.3 21.6 1.0 O A:ALA33 3.4 21.3 1.0 C A:ALA33 3.8 22.5 1.0 CB A:ALA36 3.8 21.7 1.0 C16 A:F8A501 4.1 22.3 1.0 O A:HOH241 4.2 22.5 1.0 N9 A:F8A501 4.2 24.4 1.0 CG A:PHE57 4.3 28.5 1.0 C23 A:F8A501 4.3 20.1 1.0 C21 A:F8A501 4.5 22.8 1.0 CZ A:PHE57 4.5 31.9 1.0 N A:ALA33 4.6 23.9 1.0 C8 A:F8A501 4.6 22.6 1.0 CB A:PHE57 4.9 26.1 1.0 C22 A:F8A501 4.9 22.0 1.0 OG A:SER55 4.9 18.3 1.0

Fluorine binding site 3 out of 3 in the N-Benzyl-Indolo Carboxylic Acids: Design and Synthesis of Potent and Selective Adipocyte Fatty-Acid Binding Protein (A-Fabp) Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of N-Benzyl-Indolo Carboxylic Acids: Design and Synthesis of Potent and Selective Adipocyte Fatty-Acid Binding Protein (A-Fabp) Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:21.2 occ:1.00 F26 A:F8A501 0.0 21.2 1.0 C24 A:F8A501 1.3 22.3 1.0 F25 A:F8A501 2.1 21.6 1.0 F27 A:F8A501 2.2 24.7 1.0 C19 A:F8A501 2.3 22.1 1.0 C17 A:F8A501 2.8 22.2 1.0 C18 A:F8A501 2.9 23.9 1.0 CG A:PRO38 3.2 24.1 1.0 O A:HOH241 3.2 22.5 1.0 C20 A:F8A501 3.4 21.6 1.0 CD A:PRO38 3.6 24.1 1.0 CB A:ALA36 3.7 21.7 1.0 NH2 A:ARG126 3.7 17.0 1.0 O A:ALA33 3.9 21.3 1.0 O11 A:F8A501 3.9 39.4 1.0 CB A:PRO38 3.9 23.2 1.0 C23 A:F8A501 4.2 20.1 1.0 N9 A:F8A501 4.3 24.4 1.0 C21 A:F8A501 4.5 22.8 1.0 C10 A:F8A501 4.6 29.3 1.0 O A:ALA36 4.6 24.6 1.0 N A:PRO38 4.7 23.7 1.0 C A:ALA36 4.7 23.4 1.0 C A:ALA33 4.8 22.5 1.0 CA A:ALA36 4.8 23.5 1.0 CD2 A:PHE57 4.8 30.9 1.0 CZ A:ARG126 4.9 16.6 1.0 C22 A:F8A501 4.9 22.0 1.0 CA A:ALA33 4.9 22.2 1.0

T.Barf, F.Lehmann, K.Hammer, S.Haile, E.Axen, C.Medina, J.Uppenberg, S.Svensson, L.Rondahl, T.Lundback. N-Benzyl-Indolo Carboxylic Acids: Design and Synthesis of Potent and Selective Adipocyte Fatty-Acid Binding Protein (A-Fabp) Inhibitors. Bioorg.Med.Chem.Lett. V. 19 1745 2009.
ISSN: ISSN 0960-894X
PubMed: 19217286
DOI: 10.1016/J.BMCL.2009.01.084