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Potassium 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:

Fluorine (F) 4 atoms

Potassium Binding Sites:

The binding sites of Potassium 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 Potassium atom.
In total 7 binding sites of Potassium where determined in the Crystal Structure of Human ALDH3A1 with Its Selective Inhibitor 1-(4- Fluorophenyl)Sulfonyl-2-Methylbenzimidazole, PDB code: 4l2o:
Jump to Potassium binding site number: 1; 2; 3; 4; 5; 6; 7;

Potassium binding site 1 out of 7 in 4l2o

Go back to Potassium Binding Sites List in 4l2o
Potassium binding site 1 out of 7 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 Potassium with other atoms in the K 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:K501

b:67.9
occ:1.00
 O A:HOH743 2.8 49.1 1.0
O A:HOH700 2.9 46.7 1.0
O A:ASP322 3.3 41.4 1.0
O A:THR321 4.1 40.4 1.0
C A:ASP322 4.2 41.5 1.0
N A:LYS301 4.4 47.6 1.0
CB A:LYS301 4.5 48.8 1.0
OE1 A:GLN300 4.5 46.6 1.0
CA A:VAL323 4.7 41.6 1.0
N A:ASP324 4.8 42.8 1.0
N A:VAL323 4.9 41.8 1.0
CB A:ASP322 4.9 41.6 1.0
O A:GLY299 5.0 49.8 1.0

Potassium binding site 2 out of 7 in 4l2o

Go back to Potassium Binding Sites List in 4l2o
Potassium binding site 2 out of 7 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 Potassium with other atoms in the K 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
A:K502

b:62.2
occ:1.00
 O A:HOH751 2.6 36.2 1.0
O A:TYR442 3.0 34.8 1.0
O A:LYS439 3.3 40.6 1.0
O A:PRO444 3.6 37.4 1.0
C A:TYR442 4.0 35.0 1.0
C A:LYS439 4.4 41.2 1.0
O A:PRO443 4.4 36.0 1.0
C A:PRO443 4.5 36.1 1.0
CB A:TYR442 4.5 35.2 1.0
CA A:TYR442 4.6 34.8 1.0
N A:PRO444 4.7 36.7 1.0
N A:TYR442 4.7 34.5 1.0
C A:PRO444 4.7 37.9 1.0
O A:VAL440 4.8 37.2 1.0
O A:HOH698 4.9 36.6 1.0
CD A:PRO444 4.9 36.9 1.0
C A:VAL440 4.9 37.8 1.0
N A:PRO443 5.0 34.7 1.0
CA A:VAL440 5.0 38.9 1.0

Potassium binding site 3 out of 7 in 4l2o

Go back to Potassium Binding Sites List in 4l2o
Potassium binding site 3 out of 7 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 Potassium with other atoms in the K 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
B:K501

b:51.5
occ:1.00
 O B:HOH732 2.7 47.6 1.0
O B:HOH848 2.8 48.2 1.0
O B:GLU79 2.9 32.2 1.0
O B:ALA82 3.1 31.0 1.0
O B:TRP80 3.5 29.7 1.0
C B:GLU79 4.0 32.6 1.0
C B:TRP80 4.0 30.3 1.0
CB B:GLU84 4.1 34.7 1.0
C B:ALA82 4.1 31.2 1.0
CA B:TRP80 4.1 30.4 1.0
O B:HOH733 4.2 42.0 1.0
CG B:GLU84 4.4 36.0 1.0
N B:ALA82 4.5 30.2 1.0
CA B:GLU84 4.5 33.5 1.0
O B:HOH700 4.5 32.5 1.0
OE1 B:GLU84 4.5 37.4 1.0
N B:TRP80 4.5 30.9 1.0
CB B:ALA82 4.6 30.7 1.0
CA B:ALA82 4.6 30.6 1.0
N B:GLU84 4.7 32.5 1.0
O B:ASP83 4.8 32.1 1.0
C B:ASP83 4.8 32.6 1.0
N B:ALA81 4.9 29.5 1.0
CD B:GLU84 4.9 37.0 1.0

Potassium binding site 4 out of 7 in 4l2o

Go back to Potassium Binding Sites List in 4l2o
Potassium binding site 4 out of 7 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 Potassium with other atoms in the K 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
B:K502

b:61.6
occ:1.00
 O B:TYR442 3.0 33.3 1.0
O B:LYS439 3.2 39.5 1.0
O B:PRO444 3.8 36.3 1.0
C B:TYR442 4.0 33.8 1.0
C B:LYS439 4.3 40.7 1.0
O B:VAL440 4.3 38.8 1.0
O B:PRO443 4.5 35.6 1.0
C B:PRO443 4.5 35.1 1.0
CA B:VAL440 4.6 39.6 1.0
C B:VAL440 4.6 38.8 1.0
CB B:TYR442 4.7 34.2 1.0
CA B:TYR442 4.7 34.1 1.0
N B:TYR442 4.7 34.7 1.0
N B:PRO444 4.7 35.9 1.0
C B:PRO444 4.8 36.1 1.0
CD B:PRO444 4.8 36.1 1.0
N B:VAL440 4.9 39.9 1.0

Potassium binding site 5 out of 7 in 4l2o

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Potassium binding site 5 out of 7 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 Potassium with other atoms in the K binding site number 5 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:K501

b:48.7
occ:1.00
 O E:LYS439 2.9 41.0 1.0
O E:TYR442 3.0 32.0 1.0
O E:PRO444 3.7 34.5 1.0
C E:TYR442 4.0 32.5 1.0
C E:LYS439 4.1 41.6 1.0
CB E:TYR442 4.4 31.5 1.0
O E:PRO443 4.4 33.7 1.0
C E:PRO443 4.5 34.0 1.0
CA E:TYR442 4.6 32.0 1.0
N E:PRO444 4.6 34.4 1.0
CA E:VAL440 4.6 38.4 1.0
N E:TYR442 4.6 31.7 1.0
O E:VAL440 4.6 36.4 1.0
CD E:PRO444 4.7 34.2 1.0
C E:VAL440 4.7 36.7 1.0
C E:PRO444 4.8 34.8 1.0
N E:VAL440 4.8 39.9 1.0
N E:PRO443 5.0 32.8 1.0

Potassium binding site 6 out of 7 in 4l2o

Go back to Potassium Binding Sites List in 4l2o
Potassium binding site 6 out of 7 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 Potassium with other atoms in the K binding site number 6 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:K501

b:53.8
occ:1.00
 O G:GLU79 2.9 31.4 1.0
O G:ALA82 3.2 30.2 1.0
O G:TRP80 3.6 30.1 1.0
CB G:GLU84 4.0 32.0 1.0
C G:GLU79 4.1 32.2 1.0
C G:TRP80 4.1 30.7 1.0
OE1 G:GLU84 4.1 34.2 1.0
CA G:TRP80 4.2 31.2 1.0
O G:HOH659 4.2 32.0 1.0
C G:ALA82 4.3 31.1 1.0
CG G:GLU84 4.4 33.3 1.0
N G:ALA82 4.6 30.4 1.0
CA G:GLU84 4.6 31.4 1.0
N G:TRP80 4.6 31.3 1.0
CD G:GLU84 4.7 33.8 1.0
CB G:ALA82 4.7 30.6 1.0
N G:GLU84 4.7 31.2 1.0
CA G:ALA82 4.8 30.9 1.0
C G:ASP83 4.9 31.4 1.0
O G:ASP83 4.9 31.1 1.0

Potassium binding site 7 out of 7 in 4l2o

Go back to Potassium Binding Sites List in 4l2o
Potassium binding site 7 out of 7 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 Potassium with other atoms in the K binding site number 7 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:K502

b:64.1
occ:1.00
 O G:LYS439 3.2 41.1 1.0
O G:TYR442 3.2 32.9 1.0
O G:PRO444 4.0 34.4 1.0
C G:TYR442 4.2 32.9 1.0
C G:LYS439 4.3 42.0 1.0
O G:PRO443 4.5 32.5 1.0
CB G:TYR442 4.6 32.6 1.0
C G:PRO443 4.6 33.3 1.0
CD G:PRO444 4.6 34.4 1.0
N G:PRO444 4.7 33.9 1.0
CA G:TYR442 4.8 32.8 1.0
O G:HOH752 4.8 36.7 1.0
N G:TYR442 4.8 33.6 1.0
CA G:VAL440 4.9 40.0 1.0
C G:VAL440 5.0 38.9 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: Mon Aug 12 11:15:09 2024

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