Atomistry » Fluorine » PDB 4kbk-4l3l » 4l2o
Atomistry »
  Fluorine »
    PDB 4kbk-4l3l »
      4l2o »

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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy