Fluorine in PDB 6tuf: Human Aldose Reductase in Complex with ALR43
Enzymatic activity of Human Aldose Reductase in Complex with ALR43
Protein crystallography data
The structure of Human Aldose Reductase in Complex with ALR43, PDB code: 6tuf
was solved by
A.Sandner,
A.Heine,
G.Klebe,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
34.76 /
1.15
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
47.175,
66.44,
49.219,
90,
92.4,
90
|
R / Rfree (%)
|
12.9 /
15.2
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Human Aldose Reductase in Complex with ALR43
(pdb code 6tuf). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the
Human Aldose Reductase in Complex with ALR43, PDB code: 6tuf:
Jump to Fluorine binding site number:
1;
2;
Fluorine binding site 1 out
of 2 in 6tuf
Go back to
Fluorine Binding Sites List in 6tuf
Fluorine binding site 1 out
of 2 in the Human Aldose Reductase in Complex with ALR43
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Human Aldose Reductase in Complex with ALR43 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F403
b:34.4
occ:0.59
|
F
|
A:NXQ403
|
0.0
|
34.4
|
0.6
|
F
|
A:NXQ403
|
0.2
|
9.4
|
0.4
|
C4
|
A:NXQ403
|
1.2
|
7.6
|
0.4
|
C4
|
A:NXQ403
|
1.4
|
33.9
|
0.6
|
C3
|
A:NXQ403
|
2.2
|
8.9
|
0.4
|
C5
|
A:NXQ403
|
2.3
|
7.2
|
0.4
|
C5
|
A:NXQ403
|
2.3
|
33.7
|
0.6
|
C3
|
A:NXQ403
|
2.3
|
33.8
|
0.6
|
HG13
|
A:VAL47
|
2.7
|
10.2
|
1.0
|
HD1
|
A:TYR48
|
2.8
|
8.6
|
1.0
|
O
|
A:VAL47
|
3.0
|
8.4
|
1.0
|
HG22
|
A:VAL47
|
3.1
|
10.1
|
1.0
|
HA
|
A:TYR48
|
3.1
|
9.2
|
1.0
|
HE1
|
A:TRP20
|
3.4
|
11.1
|
1.0
|
C2
|
A:NXQ403
|
3.4
|
9.2
|
0.4
|
C6
|
A:NXQ403
|
3.5
|
7.2
|
0.4
|
C
|
A:VAL47
|
3.6
|
7.7
|
1.0
|
C6
|
A:NXQ403
|
3.6
|
33.7
|
0.6
|
C2
|
A:NXQ403
|
3.6
|
33.9
|
0.6
|
HD1
|
A:TRP20
|
3.6
|
10.8
|
1.0
|
CG1
|
A:VAL47
|
3.6
|
8.5
|
1.0
|
CD1
|
A:TYR48
|
3.7
|
7.2
|
1.0
|
O
|
A:HOH710
|
3.7
|
18.3
|
1.0
|
NE1
|
A:TRP20
|
3.8
|
9.3
|
1.0
|
CD1
|
A:TRP20
|
3.9
|
9.0
|
1.0
|
CG2
|
A:VAL47
|
3.9
|
8.4
|
1.0
|
CA
|
A:TYR48
|
4.0
|
7.7
|
1.0
|
C1
|
A:NXQ403
|
4.0
|
8.6
|
0.4
|
HE1
|
A:TYR48
|
4.0
|
9.6
|
1.0
|
N
|
A:TYR48
|
4.0
|
6.9
|
1.0
|
HG11
|
A:VAL47
|
4.1
|
10.2
|
1.0
|
C1
|
A:NXQ403
|
4.1
|
33.9
|
0.6
|
HG21
|
A:VAL47
|
4.2
|
10.1
|
1.0
|
CB
|
A:VAL47
|
4.2
|
7.8
|
1.0
|
HG12
|
A:VAL47
|
4.2
|
10.2
|
1.0
|
CE1
|
A:TYR48
|
4.3
|
8.0
|
1.0
|
CA
|
A:VAL47
|
4.5
|
8.5
|
1.0
|
HG23
|
A:VAL47
|
4.7
|
10.1
|
1.0
|
H
|
A:TYR48
|
4.7
|
8.3
|
1.0
|
O1
|
A:NXQ403
|
4.7
|
7.1
|
0.4
|
CG
|
A:TYR48
|
4.7
|
6.9
|
1.0
|
O
|
A:HOH657
|
4.7
|
12.2
|
1.0
|
O1
|
A:NXQ403
|
4.8
|
33.5
|
0.6
|
CB
|
A:TYR48
|
4.8
|
7.0
|
1.0
|
CE2
|
A:TRP20
|
4.9
|
9.3
|
1.0
|
C7
|
A:NXQ403
|
4.9
|
7.1
|
0.4
|
C
|
A:TYR48
|
4.9
|
7.5
|
1.0
|
HA
|
A:VAL47
|
5.0
|
10.2
|
1.0
|
C7
|
A:NXQ403
|
5.0
|
33.2
|
0.6
|
|
Fluorine binding site 2 out
of 2 in 6tuf
Go back to
Fluorine Binding Sites List in 6tuf
Fluorine binding site 2 out
of 2 in the Human Aldose Reductase in Complex with ALR43
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Human Aldose Reductase in Complex with ALR43 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F403
b:9.4
occ:0.41
|
F
|
A:NXQ403
|
0.0
|
9.4
|
0.4
|
F
|
A:NXQ403
|
0.2
|
34.4
|
0.6
|
C4
|
A:NXQ403
|
1.4
|
7.6
|
0.4
|
C4
|
A:NXQ403
|
1.5
|
33.9
|
0.6
|
C5
|
A:NXQ403
|
2.3
|
7.2
|
0.4
|
C3
|
A:NXQ403
|
2.3
|
8.9
|
0.4
|
C5
|
A:NXQ403
|
2.4
|
33.7
|
0.6
|
C3
|
A:NXQ403
|
2.5
|
33.8
|
0.6
|
HD1
|
A:TYR48
|
2.7
|
8.6
|
1.0
|
HG13
|
A:VAL47
|
2.7
|
10.2
|
1.0
|
HA
|
A:TYR48
|
3.0
|
9.2
|
1.0
|
O
|
A:VAL47
|
3.0
|
8.4
|
1.0
|
HG22
|
A:VAL47
|
3.2
|
10.1
|
1.0
|
HE1
|
A:TRP20
|
3.3
|
11.1
|
1.0
|
HD1
|
A:TRP20
|
3.4
|
10.8
|
1.0
|
CD1
|
A:TYR48
|
3.5
|
7.2
|
1.0
|
C
|
A:VAL47
|
3.6
|
7.7
|
1.0
|
C6
|
A:NXQ403
|
3.6
|
7.2
|
0.4
|
C2
|
A:NXQ403
|
3.6
|
9.2
|
0.4
|
NE1
|
A:TRP20
|
3.7
|
9.3
|
1.0
|
O
|
A:HOH710
|
3.7
|
18.3
|
1.0
|
C6
|
A:NXQ403
|
3.7
|
33.7
|
0.6
|
CG1
|
A:VAL47
|
3.7
|
8.5
|
1.0
|
CD1
|
A:TRP20
|
3.8
|
9.0
|
1.0
|
C2
|
A:NXQ403
|
3.8
|
33.9
|
0.6
|
CA
|
A:TYR48
|
3.8
|
7.7
|
1.0
|
HE1
|
A:TYR48
|
3.9
|
9.6
|
1.0
|
N
|
A:TYR48
|
3.9
|
6.9
|
1.0
|
CG2
|
A:VAL47
|
4.0
|
8.4
|
1.0
|
C1
|
A:NXQ403
|
4.1
|
8.6
|
0.4
|
HG11
|
A:VAL47
|
4.2
|
10.2
|
1.0
|
CE1
|
A:TYR48
|
4.2
|
8.0
|
1.0
|
HG12
|
A:VAL47
|
4.2
|
10.2
|
1.0
|
C1
|
A:NXQ403
|
4.3
|
33.9
|
0.6
|
CB
|
A:VAL47
|
4.3
|
7.8
|
1.0
|
HG21
|
A:VAL47
|
4.3
|
10.1
|
1.0
|
O
|
A:HOH657
|
4.5
|
12.2
|
1.0
|
CG
|
A:TYR48
|
4.5
|
6.9
|
1.0
|
CA
|
A:VAL47
|
4.5
|
8.5
|
1.0
|
H
|
A:TYR48
|
4.6
|
8.3
|
1.0
|
CB
|
A:TYR48
|
4.7
|
7.0
|
1.0
|
O1
|
A:NXQ403
|
4.7
|
7.1
|
0.4
|
CE2
|
A:TRP20
|
4.8
|
9.3
|
1.0
|
C
|
A:TYR48
|
4.8
|
7.5
|
1.0
|
HG23
|
A:VAL47
|
4.8
|
10.1
|
1.0
|
O1
|
A:NXQ403
|
4.8
|
33.5
|
0.6
|
CG
|
A:TRP20
|
4.9
|
8.5
|
1.0
|
C7
|
A:NXQ403
|
4.9
|
7.1
|
0.4
|
HB3
|
A:TYR48
|
4.9
|
8.4
|
1.0
|
|
Reference:
A.Sandner,
A.Heine,
G.Klebe,
K.Ngo.
Human Aldose Reductase in Complex with SAR25 To Be Published.
Page generated: Fri Aug 2 02:11:08 2024
|