Fluorine in PDB 6tuc: Human Aldose Reductase in Complex with ALR25
Enzymatic activity of Human Aldose Reductase in Complex with ALR25
Protein crystallography data
The structure of Human Aldose Reductase in Complex with ALR25, PDB code: 6tuc
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)
|
49.19 /
1.06
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
47.185,
66.529,
49.224,
90,
92.13,
90
|
R / Rfree (%)
|
12.6 /
14.3
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Human Aldose Reductase in Complex with ALR25
(pdb code 6tuc). 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 ALR25, PDB code: 6tuc:
Jump to Fluorine binding site number:
1;
2;
Fluorine binding site 1 out
of 2 in 6tuc
Go back to
Fluorine Binding Sites List in 6tuc
Fluorine binding site 1 out
of 2 in the Human Aldose Reductase in Complex with ALR25
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 ALR25 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:26.9
occ:0.64
|
F1
|
A:NXK402
|
0.0
|
26.9
|
0.6
|
F1
|
A:NXK402
|
0.5
|
6.6
|
0.4
|
C4
|
A:NXK402
|
1.3
|
5.9
|
0.4
|
C4
|
A:NXK402
|
1.4
|
26.3
|
0.6
|
C3
|
A:NXK402
|
2.0
|
6.6
|
0.4
|
C5
|
A:NXK402
|
2.3
|
25.6
|
0.6
|
C3
|
A:NXK402
|
2.3
|
26.5
|
0.6
|
C5
|
A:NXK402
|
2.5
|
5.4
|
0.4
|
HD1
|
A:TYR48
|
2.8
|
5.0
|
1.0
|
HG13
|
A:VAL47
|
2.8
|
5.3
|
1.0
|
O
|
A:VAL47
|
3.1
|
4.8
|
1.0
|
HA
|
A:TYR48
|
3.1
|
4.6
|
1.0
|
HG22
|
A:VAL47
|
3.2
|
6.2
|
1.0
|
HE1
|
A:TRP20
|
3.2
|
6.2
|
1.0
|
C2
|
A:NXK402
|
3.3
|
7.0
|
0.4
|
HD1
|
A:TRP20
|
3.5
|
5.2
|
1.0
|
C6
|
A:NXK402
|
3.6
|
24.7
|
0.6
|
C2
|
A:NXK402
|
3.6
|
26.5
|
0.6
|
O
|
A:HOH763
|
3.6
|
14.9
|
1.0
|
O
|
A:HOH901
|
3.7
|
18.0
|
0.5
|
NE1
|
A:TRP20
|
3.7
|
5.1
|
1.0
|
C6
|
A:NXK402
|
3.7
|
5.2
|
0.4
|
C
|
A:VAL47
|
3.7
|
4.0
|
1.0
|
CD1
|
A:TYR48
|
3.7
|
4.2
|
1.0
|
O
|
A:HOH578
|
3.7
|
8.7
|
1.0
|
CG1
|
A:VAL47
|
3.8
|
4.4
|
1.0
|
CD1
|
A:TRP20
|
3.8
|
4.3
|
1.0
|
CA
|
A:TYR48
|
3.9
|
3.9
|
1.0
|
C1
|
A:NXK402
|
4.0
|
6.8
|
0.4
|
HE1
|
A:TYR48
|
4.0
|
5.4
|
1.0
|
N
|
A:TYR48
|
4.1
|
3.5
|
1.0
|
CG2
|
A:VAL47
|
4.1
|
5.2
|
1.0
|
C1
|
A:NXK402
|
4.1
|
26.3
|
0.6
|
HG11
|
A:VAL47
|
4.2
|
5.3
|
1.0
|
CE1
|
A:TYR48
|
4.3
|
4.5
|
1.0
|
HG21
|
A:VAL47
|
4.3
|
6.2
|
1.0
|
HG12
|
A:VAL47
|
4.3
|
5.3
|
1.0
|
CB
|
A:VAL47
|
4.3
|
4.3
|
1.0
|
O
|
A:HOH710
|
4.6
|
8.2
|
1.0
|
CA
|
A:VAL47
|
4.6
|
3.9
|
1.0
|
CG
|
A:TYR48
|
4.7
|
3.7
|
1.0
|
H
|
A:TYR48
|
4.7
|
4.2
|
1.0
|
O1
|
A:NXK402
|
4.7
|
22.3
|
0.6
|
CE2
|
A:TRP20
|
4.8
|
5.0
|
1.0
|
O
|
A:HOH945
|
4.8
|
10.9
|
1.0
|
HG23
|
A:VAL47
|
4.8
|
6.2
|
1.0
|
CB
|
A:TYR48
|
4.8
|
4.1
|
1.0
|
O1
|
A:NXK402
|
4.9
|
5.3
|
0.4
|
C
|
A:TYR48
|
4.9
|
4.2
|
1.0
|
C7
|
A:NXK402
|
4.9
|
19.8
|
0.6
|
CG
|
A:TRP20
|
4.9
|
4.3
|
1.0
|
|
Fluorine binding site 2 out
of 2 in 6tuc
Go back to
Fluorine Binding Sites List in 6tuc
Fluorine binding site 2 out
of 2 in the Human Aldose Reductase in Complex with ALR25
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 ALR25 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:6.6
occ:0.36
|
F1
|
A:NXK402
|
0.0
|
6.6
|
0.4
|
F1
|
A:NXK402
|
0.5
|
26.9
|
0.6
|
C4
|
A:NXK402
|
1.4
|
5.9
|
0.4
|
C4
|
A:NXK402
|
1.5
|
26.3
|
0.6
|
C5
|
A:NXK402
|
2.2
|
25.6
|
0.6
|
C5
|
A:NXK402
|
2.3
|
5.4
|
0.4
|
C3
|
A:NXK402
|
2.3
|
6.6
|
0.4
|
HD1
|
A:TYR48
|
2.4
|
5.0
|
1.0
|
C3
|
A:NXK402
|
2.7
|
26.5
|
0.6
|
HG13
|
A:VAL47
|
2.7
|
5.3
|
1.0
|
HA
|
A:TYR48
|
2.9
|
4.6
|
1.0
|
HD1
|
A:TRP20
|
3.1
|
5.2
|
1.0
|
HE1
|
A:TRP20
|
3.1
|
6.2
|
1.0
|
O
|
A:VAL47
|
3.2
|
4.8
|
1.0
|
CD1
|
A:TYR48
|
3.2
|
4.2
|
1.0
|
NE1
|
A:TRP20
|
3.4
|
5.1
|
1.0
|
CD1
|
A:TRP20
|
3.4
|
4.3
|
1.0
|
HG22
|
A:VAL47
|
3.5
|
6.2
|
1.0
|
C6
|
A:NXK402
|
3.5
|
24.7
|
0.6
|
C6
|
A:NXK402
|
3.6
|
5.2
|
0.4
|
C2
|
A:NXK402
|
3.6
|
7.0
|
0.4
|
HE1
|
A:TYR48
|
3.6
|
5.4
|
1.0
|
O
|
A:HOH901
|
3.7
|
18.0
|
0.5
|
C
|
A:VAL47
|
3.7
|
4.0
|
1.0
|
CG1
|
A:VAL47
|
3.7
|
4.4
|
1.0
|
CA
|
A:TYR48
|
3.7
|
3.9
|
1.0
|
O
|
A:HOH763
|
3.8
|
14.9
|
1.0
|
CE1
|
A:TYR48
|
3.9
|
4.5
|
1.0
|
C2
|
A:NXK402
|
3.9
|
26.5
|
0.6
|
N
|
A:TYR48
|
3.9
|
3.5
|
1.0
|
C1
|
A:NXK402
|
4.1
|
6.8
|
0.4
|
O
|
A:HOH578
|
4.1
|
8.7
|
1.0
|
HG11
|
A:VAL47
|
4.1
|
5.3
|
1.0
|
HG12
|
A:VAL47
|
4.2
|
5.3
|
1.0
|
C1
|
A:NXK402
|
4.2
|
26.3
|
0.6
|
CG
|
A:TYR48
|
4.3
|
3.7
|
1.0
|
CG2
|
A:VAL47
|
4.3
|
5.2
|
1.0
|
O
|
A:HOH710
|
4.4
|
8.2
|
1.0
|
CB
|
A:VAL47
|
4.4
|
4.3
|
1.0
|
CE2
|
A:TRP20
|
4.5
|
5.0
|
1.0
|
CG
|
A:TRP20
|
4.5
|
4.3
|
1.0
|
CB
|
A:TYR48
|
4.5
|
4.1
|
1.0
|
H
|
A:TYR48
|
4.5
|
4.2
|
1.0
|
HG21
|
A:VAL47
|
4.5
|
6.2
|
1.0
|
O1
|
A:NXK402
|
4.6
|
22.3
|
0.6
|
C7
|
A:NXK402
|
4.6
|
19.8
|
0.6
|
CA
|
A:VAL47
|
4.7
|
3.9
|
1.0
|
O1
|
A:NXK402
|
4.7
|
5.3
|
0.4
|
HB3
|
A:TYR48
|
4.8
|
4.9
|
1.0
|
C
|
A:TYR48
|
4.8
|
4.2
|
1.0
|
C7
|
A:NXK402
|
4.9
|
4.4
|
0.4
|
C8
|
A:NXK402
|
4.9
|
4.3
|
0.4
|
|
Reference:
A.Sandner,
A.Heine,
G.Klebe,
K.Ngo.
Human Aldose Reductase in Complex with SAR25 To Be Published.
Page generated: Fri Aug 2 02:10:59 2024
|