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Fluorine in PDB 4l2o: Crystal Structure of Human ALDH3A1 with Its Selective Inhibitor 1-(4- Fluorophenyl)Sulfonyl-2-Methylbenzimidazole

Enzymatic activity of Crystal Structure of Human ALDH3A1 with Its Selective Inhibitor 1-(4- Fluorophenyl)Sulfonyl-2-Methylbenzimidazole

All present enzymatic activity of Crystal Structure of Human ALDH3A1 with Its Selective Inhibitor 1-(4- Fluorophenyl)Sulfonyl-2-Methylbenzimidazole:
1.2.1.5;

Protein crystallography data

The structure of Crystal Structure of Human ALDH3A1 with Its Selective Inhibitor 1-(4- Fluorophenyl)Sulfonyl-2-Methylbenzimidazole, PDB code: 4l2o was solved by T.D.Hurley, B.Parajuli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.00 / 1.94
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 95.221, 90.916, 117.925, 90.00, 112.48, 90.00
R / Rfree (%) 21.5 / 25

Other elements in 4l2o:

The structure of Crystal Structure of Human ALDH3A1 with Its Selective Inhibitor 1-(4- Fluorophenyl)Sulfonyl-2-Methylbenzimidazole also contains other interesting chemical elements:

Potassium (K) 7 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human ALDH3A1 with Its Selective Inhibitor 1-(4- Fluorophenyl)Sulfonyl-2-Methylbenzimidazole (pdb code 4l2o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Human ALDH3A1 with Its Selective Inhibitor 1-(4- Fluorophenyl)Sulfonyl-2-Methylbenzimidazole, PDB code: 4l2o:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4l2o

Go back to Fluorine Binding Sites List in 4l2o
Fluorine binding site 1 out of 4 in the Crystal Structure of Human ALDH3A1 with Its Selective Inhibitor 1-(4- Fluorophenyl)Sulfonyl-2-Methylbenzimidazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human ALDH3A1 with Its Selective Inhibitor 1-(4- Fluorophenyl)Sulfonyl-2-Methylbenzimidazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F506

b:35.9
occ:0.50
 F20 A:1DD506 0.0 35.9 0.5
C17 A:1DD506 1.3 35.4 0.5
C18 A:1DD506 2.4 35.4 0.5
C16 A:1DD506 2.4 35.3 0.5
CE A:MET237 3.3 34.4 1.0
CG2 A:ILE391 3.3 32.2 1.0
SD A:MET237 3.5 35.8 1.0
C19 A:1DD506 3.6 35.2 0.5
C15 A:1DD506 3.6 35.2 0.5
CZ2 A:TRP233 4.1 32.7 1.0
C14 A:1DD506 4.1 35.2 0.5
CH2 A:TRP233 4.3 32.8 1.0
CB A:ILE391 4.4 32.1 1.0
CG A:GLU61 4.5 34.5 1.0
CB A:GLU61 4.7 33.9 1.0
CA A:GLU61 4.8 33.4 1.0
O A:GLU61 4.8 33.5 1.0
O A:HOH764 4.9 41.6 1.0
CG1 A:ILE391 5.0 32.4 1.0

Fluorine binding site 2 out of 4 in 4l2o

Go back to Fluorine Binding Sites List in 4l2o
Fluorine binding site 2 out of 4 in the Crystal Structure of Human ALDH3A1 with Its Selective Inhibitor 1-(4- Fluorophenyl)Sulfonyl-2-Methylbenzimidazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human ALDH3A1 with Its Selective Inhibitor 1-(4- Fluorophenyl)Sulfonyl-2-Methylbenzimidazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F504

b:33.9
occ:0.50
 F20 B:1DD504 0.0 33.9 0.5
C17 B:1DD504 1.3 34.1 0.5
C18 B:1DD504 2.4 34.2 0.5
C16 B:1DD504 2.4 34.0 0.5
CE B:MET237 3.3 32.2 1.0
CG2 B:ILE391 3.3 28.8 1.0
SD B:MET237 3.5 33.8 1.0
C19 B:1DD504 3.6 34.2 0.5
C15 B:1DD504 3.6 34.1 0.5
CZ2 B:TRP233 4.1 28.5 1.0
C14 B:1DD504 4.1 34.2 0.5
CH2 B:TRP233 4.4 28.4 1.0
CB B:ILE391 4.4 28.5 1.0
CG B:GLU61 4.6 32.5 1.0
CB B:GLU61 4.7 32.5 1.0
CA B:GLU61 4.8 32.3 1.0
O B:GLU61 4.9 32.5 1.0
O B:HOH703 4.9 31.3 1.0
CG1 B:ILE391 4.9 28.2 1.0
CE2 B:TRP233 5.0 28.3 1.0

Fluorine binding site 3 out of 4 in 4l2o

Go back to Fluorine Binding Sites List in 4l2o
Fluorine binding site 3 out of 4 in the Crystal Structure of Human ALDH3A1 with Its Selective Inhibitor 1-(4- Fluorophenyl)Sulfonyl-2-Methylbenzimidazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human ALDH3A1 with Its Selective Inhibitor 1-(4- Fluorophenyl)Sulfonyl-2-Methylbenzimidazole within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F504

b:35.5
occ:0.50
 F20 E:1DD504 0.0 35.5 0.5
C17 E:1DD504 1.3 35.3 0.5
C18 E:1DD504 2.4 35.4 0.5
C16 E:1DD504 2.4 35.2 0.5
CE E:MET237 3.2 33.1 1.0
CG2 E:ILE391 3.3 29.0 1.0
SD E:MET237 3.4 34.2 1.0
C19 E:1DD504 3.6 35.4 0.5
C15 E:1DD504 3.6 35.2 0.5
CZ2 E:TRP233 4.0 31.1 1.0
CH2 E:TRP233 4.1 30.9 1.0
C14 E:1DD504 4.1 35.5 0.5
CB E:ILE391 4.3 28.8 1.0
CG E:GLU61 4.6 34.7 1.0
CB E:GLU61 4.7 34.7 1.0
O E:HOH720 4.8 42.5 1.0
CG1 E:ILE391 4.8 29.0 1.0
O E:GLU61 4.9 35.4 1.0
CA E:GLU61 4.9 34.5 1.0
CE2 E:TRP233 4.9 30.8 1.0

Fluorine binding site 4 out of 4 in 4l2o

Go back to Fluorine Binding Sites List in 4l2o
Fluorine binding site 4 out of 4 in the Crystal Structure of Human ALDH3A1 with Its Selective Inhibitor 1-(4- Fluorophenyl)Sulfonyl-2-Methylbenzimidazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human ALDH3A1 with Its Selective Inhibitor 1-(4- Fluorophenyl)Sulfonyl-2-Methylbenzimidazole within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F505

b:35.9
occ:0.50
 F20 G:1DD505 0.0 35.9 0.5
C17 G:1DD505 1.3 35.7 0.5
C18 G:1DD505 2.4 35.8 0.5
C16 G:1DD505 2.4 35.9 0.5
CG2 G:ILE391 3.3 28.0 1.0
CE G:MET237 3.5 30.5 1.0
SD G:MET237 3.6 31.3 1.0
C19 G:1DD505 3.6 36.1 0.5
C15 G:1DD505 3.6 35.9 0.5
C14 G:1DD505 4.1 36.2 0.5
CZ2 G:TRP233 4.3 26.3 1.0
CB G:ILE391 4.4 27.5 1.0
CH2 G:TRP233 4.4 26.4 1.0
CG G:GLU61 4.6 35.3 1.0
O G:GLU61 4.6 36.5 1.0
CB G:GLU61 4.7 35.6 1.0
CA G:GLU61 4.8 35.9 1.0
CG1 G:ILE391 5.0 27.4 1.0

Reference:

B.Parajuli, T.D.Hurley. Crystal Structure of Human ALDH3A1 with Its Selective Inhibitor 1-(4-Fluorophenyl)Sulfonyl-2-Methylbenzimidazole J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
Page generated: Thu Aug 1 03:19:39 2024

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