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:
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
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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
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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
Go back to
Potassium Binding Sites List in 4l2o
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
|