Fluorine in PDB 1t41: Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552
Enzymatic activity of Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552
All present enzymatic activity of Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552:
1.1.1.21;
Protein crystallography data
The structure of Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552, PDB code: 1t41
was solved by
F.Ruiz,
I.Hazemann,
A.Mitschler,
B.Chevrier,
T.Schneider,
A.Joachimiak,
M.Karplus,
A.Podjarny,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
10.00 /
1.05
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
47.057,
47.525,
40.028,
67.32,
76.79,
75.82
|
R / Rfree (%)
|
10.8 /
13.3
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552
(pdb code 1t41). 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 Aldose Reductase Complexed with Nadp and IDD552, PDB code: 1t41:
Jump to Fluorine binding site number:
1;
2;
3;
4;
Fluorine binding site 1 out
of 4 in 1t41
Go back to
Fluorine Binding Sites List in 1t41
Fluorine binding site 1 out
of 4 in the Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552
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 Aldose Reductase Complexed with Nadp and IDD552 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F320
b:9.9
occ:1.00
|
F8
|
A:ID5320
|
0.0
|
9.9
|
1.0
|
C25
|
A:ID5320
|
1.3
|
8.3
|
1.0
|
C29
|
A:ID5320
|
2.3
|
7.8
|
1.0
|
C28
|
A:ID5320
|
2.4
|
7.6
|
1.0
|
F23
|
A:ID5320
|
2.7
|
10.0
|
1.0
|
CD1
|
A:TYR309
|
3.4
|
9.3
|
1.0
|
CB
|
A:CYS303
|
3.4
|
9.6
|
1.0
|
C27
|
A:ID5320
|
3.6
|
7.3
|
1.0
|
C26
|
A:ID5320
|
3.6
|
6.9
|
1.0
|
CG2
|
A:THR113
|
3.7
|
8.4
|
1.0
|
CD
|
A:PRO310
|
3.8
|
7.4
|
1.0
|
CE1
|
A:TYR309
|
3.9
|
9.7
|
1.0
|
CE3
|
A:TRP111
|
3.9
|
10.0
|
1.0
|
OG1
|
A:THR113
|
4.0
|
7.5
|
1.0
|
C24
|
A:ID5320
|
4.1
|
7.1
|
1.0
|
CZ3
|
A:TRP111
|
4.1
|
13.7
|
1.0
|
SG
|
A:CYS303
|
4.2
|
11.3
|
1.0
|
O
|
A:CYS303
|
4.3
|
9.7
|
1.0
|
CG
|
A:TYR309
|
4.4
|
8.6
|
1.0
|
CB
|
A:THR113
|
4.5
|
7.5
|
1.0
|
CA
|
A:TYR309
|
4.5
|
8.4
|
1.0
|
CD2
|
A:TRP111
|
4.6
|
8.3
|
1.0
|
CA
|
A:CYS303
|
4.7
|
9.3
|
1.0
|
F14
|
A:ID5320
|
4.7
|
8.0
|
1.0
|
CB
|
A:TYR309
|
4.7
|
9.0
|
1.0
|
C
|
A:CYS303
|
4.7
|
9.7
|
1.0
|
CG
|
A:PRO310
|
4.7
|
7.8
|
1.0
|
N21
|
A:ID5320
|
4.8
|
7.5
|
1.0
|
N
|
A:PRO310
|
5.0
|
7.5
|
1.0
|
|
Fluorine binding site 2 out
of 4 in 1t41
Go back to
Fluorine Binding Sites List in 1t41
Fluorine binding site 2 out
of 4 in the Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552
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 Aldose Reductase Complexed with Nadp and IDD552 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F320
b:8.4
occ:1.00
|
F9
|
A:ID5320
|
0.0
|
8.4
|
1.0
|
C5
|
A:ID5320
|
1.3
|
8.0
|
1.0
|
C2
|
A:ID5320
|
2.3
|
7.5
|
1.0
|
C6
|
A:ID5320
|
2.3
|
9.2
|
1.0
|
O
|
A:VAL47
|
3.1
|
6.8
|
1.0
|
O
|
A:HOH3134
|
3.2
|
17.4
|
0.6
|
O
|
A:HOH3044
|
3.3
|
10.3
|
1.0
|
NE1
|
A:TRP20
|
3.3
|
8.4
|
1.0
|
CD1
|
A:TRP20
|
3.5
|
6.7
|
1.0
|
CD1
|
A:TYR48
|
3.5
|
5.9
|
1.0
|
CG1
|
A:VAL47
|
3.6
|
6.6
|
1.0
|
C3
|
A:ID5320
|
3.6
|
9.2
|
1.0
|
C4
|
A:ID5320
|
3.6
|
7.2
|
1.0
|
C
|
A:VAL47
|
3.6
|
6.0
|
1.0
|
O
|
A:HOH4046
|
3.6
|
8.1
|
0.3
|
CG2
|
A:VAL47
|
3.9
|
8.0
|
1.0
|
CA
|
A:TYR48
|
4.0
|
6.1
|
1.0
|
N
|
A:TYR48
|
4.0
|
5.7
|
1.0
|
CE1
|
A:TYR48
|
4.1
|
5.8
|
1.0
|
C7
|
A:ID5320
|
4.1
|
7.7
|
1.0
|
CB
|
A:VAL47
|
4.2
|
6.8
|
1.0
|
CE2
|
A:TRP20
|
4.3
|
9.3
|
1.0
|
CA
|
A:VAL47
|
4.5
|
6.4
|
1.0
|
CG
|
A:TRP20
|
4.5
|
6.3
|
1.0
|
CG
|
A:TYR48
|
4.6
|
5.5
|
1.0
|
O
|
A:HOH3019
|
4.7
|
9.3
|
1.0
|
O15
|
A:ID5320
|
4.7
|
7.5
|
1.0
|
O
|
A:HOH3133
|
4.8
|
14.7
|
1.0
|
CB
|
A:TYR48
|
4.8
|
6.3
|
1.0
|
C20
|
A:ID5320
|
4.9
|
7.4
|
0.4
|
O
|
A:HOH3347
|
5.0
|
11.9
|
0.6
|
C32
|
A:ID5320
|
5.0
|
6.7
|
0.6
|
|
Fluorine binding site 3 out
of 4 in 1t41
Go back to
Fluorine Binding Sites List in 1t41
Fluorine binding site 3 out
of 4 in the Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552
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 Aldose Reductase Complexed with Nadp and IDD552 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F320
b:8.0
occ:1.00
|
F14
|
A:ID5320
|
0.0
|
8.0
|
1.0
|
C27
|
A:ID5320
|
1.3
|
7.3
|
1.0
|
C28
|
A:ID5320
|
2.3
|
7.6
|
1.0
|
C24
|
A:ID5320
|
2.3
|
7.1
|
1.0
|
S22
|
A:ID5320
|
3.1
|
7.4
|
1.0
|
CZ
|
A:PHE115
|
3.3
|
8.3
|
1.0
|
SG
|
A:CYS80
|
3.3
|
7.3
|
1.0
|
CD1
|
A:TRP111
|
3.4
|
8.3
|
1.0
|
CH2
|
A:TRP79
|
3.4
|
8.0
|
1.0
|
CG
|
A:TRP111
|
3.5
|
7.5
|
1.0
|
C25
|
A:ID5320
|
3.6
|
8.3
|
1.0
|
C26
|
A:ID5320
|
3.6
|
6.9
|
1.0
|
CE2
|
A:PHE115
|
3.6
|
8.6
|
1.0
|
NE1
|
A:TRP111
|
3.7
|
10.1
|
1.0
|
CD2
|
A:TRP111
|
3.9
|
8.3
|
1.0
|
CZ2
|
A:TRP79
|
3.9
|
7.4
|
1.0
|
CB
|
A:TRP111
|
4.0
|
6.3
|
1.0
|
CE2
|
A:TRP111
|
4.0
|
10.6
|
1.0
|
OG1
|
A:THR113
|
4.1
|
7.5
|
1.0
|
C29
|
A:ID5320
|
4.1
|
7.8
|
1.0
|
CE2
|
A:PHE122
|
4.1
|
10.7
|
1.0
|
CZ3
|
A:TRP79
|
4.2
|
6.8
|
1.0
|
CE1
|
A:PHE115
|
4.3
|
8.8
|
1.0
|
C13
|
A:ID5320
|
4.5
|
7.1
|
1.0
|
CE3
|
A:TRP111
|
4.6
|
10.0
|
1.0
|
CB
|
A:CYS80
|
4.7
|
7.0
|
1.0
|
CZ
|
A:PHE122
|
4.7
|
10.2
|
1.0
|
N21
|
A:ID5320
|
4.7
|
7.5
|
1.0
|
F8
|
A:ID5320
|
4.7
|
9.9
|
1.0
|
SG
|
A:CYS303
|
4.7
|
11.3
|
1.0
|
CD2
|
A:PHE115
|
4.8
|
7.6
|
1.0
|
CZ2
|
A:TRP111
|
4.9
|
13.8
|
1.0
|
CE2
|
A:TRP79
|
4.9
|
7.0
|
1.0
|
|
Fluorine binding site 4 out
of 4 in 1t41
Go back to
Fluorine Binding Sites List in 1t41
Fluorine binding site 4 out
of 4 in the Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552
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 Aldose Reductase Complexed with Nadp and IDD552 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F320
b:10.0
occ:1.00
|
F23
|
A:ID5320
|
0.0
|
10.0
|
1.0
|
C29
|
A:ID5320
|
1.3
|
7.8
|
1.0
|
C26
|
A:ID5320
|
2.4
|
6.9
|
1.0
|
C25
|
A:ID5320
|
2.4
|
8.3
|
1.0
|
F8
|
A:ID5320
|
2.7
|
9.9
|
1.0
|
N21
|
A:ID5320
|
2.9
|
7.5
|
1.0
|
CE1
|
A:TYR309
|
3.3
|
9.7
|
1.0
|
N
|
A:LEU300
|
3.4
|
9.2
|
1.0
|
C24
|
A:ID5320
|
3.6
|
7.1
|
1.0
|
CZ3
|
A:TRP111
|
3.6
|
13.7
|
1.0
|
C28
|
A:ID5320
|
3.7
|
7.6
|
1.0
|
CA
|
A:ALA299
|
3.7
|
9.5
|
1.0
|
CH2
|
A:TRP111
|
3.9
|
16.0
|
1.0
|
CD1
|
A:TYR309
|
3.9
|
9.3
|
1.0
|
C
|
A:ALA299
|
4.0
|
9.6
|
1.0
|
CB
|
A:CYS303
|
4.0
|
9.6
|
1.0
|
C27
|
A:ID5320
|
4.1
|
7.3
|
1.0
|
C13
|
A:ID5320
|
4.1
|
7.1
|
1.0
|
CB
|
A:ALA299
|
4.1
|
10.5
|
1.0
|
O
|
A:LEU300
|
4.2
|
11.5
|
1.0
|
CE3
|
A:TRP111
|
4.2
|
10.0
|
1.0
|
CA
|
A:LEU300
|
4.3
|
9.9
|
1.0
|
CZ
|
A:TYR309
|
4.4
|
10.1
|
1.0
|
CB
|
A:LEU300
|
4.4
|
11.2
|
1.0
|
CE2
|
A:PHE311
|
4.4
|
9.1
|
1.0
|
OH
|
A:TYR309
|
4.6
|
12.3
|
1.0
|
SG
|
A:CYS303
|
4.6
|
11.3
|
1.0
|
CZ2
|
A:TRP111
|
4.7
|
13.8
|
1.0
|
C
|
A:LEU300
|
4.7
|
10.6
|
1.0
|
CD2
|
A:PHE311
|
4.7
|
8.7
|
1.0
|
N
|
A:ALA299
|
4.9
|
8.5
|
1.0
|
S22
|
A:ID5320
|
4.9
|
7.4
|
1.0
|
CD2
|
A:TRP111
|
5.0
|
8.3
|
1.0
|
CG
|
A:LEU300
|
5.0
|
12.3
|
1.0
|
|
Reference:
F.Ruiz,
I.Hazemann,
A.Mitschler,
A.Joachimiak,
T.Schneider,
M.Karplus,
A.Podjarny.
The Crystallographic Structure of the Aldose Reductase-IDD552 Complex Shows Direct Proton Donation From Tyrosine 48. Acta Crystallogr.,Sect.D V. 60 1347 2004.
ISSN: ISSN 0907-4449
PubMed: 15272156
DOI: 10.1107/S0907444904011370
Page generated: Wed Jul 31 12:53:26 2024
|