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

Protein crystallography data

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

Fluorine Binding Sites:

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 3fr4

Go back to Fluorine Binding Sites List in 3fr4
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 3fr4

Go back to Fluorine Binding Sites List in 3fr4
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 3fr4

Go back to Fluorine Binding Sites List in 3fr4
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

Reference:

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
Page generated: Sun Dec 13 11:46:23 2020

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