Fluorine in PDB 1t40: Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552 at pH 5
Enzymatic activity of Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552 at pH 5
All present enzymatic activity of Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552 at pH 5:
1.1.1.21;
Protein crystallography data
The structure of Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552 at pH 5, PDB code: 1t40
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)
|
7.99 /
1.80
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
50.000,
67.240,
47.780,
90.00,
92.50,
90.00
|
R / Rfree (%)
|
15.9 /
19.3
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552 at pH 5
(pdb code 1t40). 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 at pH 5, PDB code: 1t40:
Jump to Fluorine binding site number:
1;
2;
3;
4;
Fluorine binding site 1 out
of 4 in 1t40
Go back to
Fluorine Binding Sites List in 1t40
Fluorine binding site 1 out
of 4 in the Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552 at pH 5
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 at pH 5 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F320
b:16.0
occ:1.00
|
F8
|
A:ID5320
|
0.0
|
16.0
|
1.0
|
C25
|
A:ID5320
|
1.4
|
15.5
|
1.0
|
C29
|
A:ID5320
|
2.4
|
12.1
|
1.0
|
C28
|
A:ID5320
|
2.4
|
14.6
|
1.0
|
F23
|
A:ID5320
|
2.8
|
15.5
|
1.0
|
CD1
|
A:TYR309
|
3.3
|
12.7
|
1.0
|
CB
|
A:CYS303
|
3.5
|
15.8
|
1.0
|
CD
|
A:PRO310
|
3.6
|
12.3
|
1.0
|
CE1
|
A:TYR309
|
3.7
|
13.6
|
1.0
|
CG2
|
A:THR113
|
3.7
|
8.9
|
1.0
|
C27
|
A:ID5320
|
3.7
|
13.7
|
1.0
|
C26
|
A:ID5320
|
3.7
|
13.3
|
1.0
|
OG1
|
A:THR113
|
4.0
|
11.6
|
1.0
|
CE3
|
A:TRP111
|
4.2
|
8.8
|
1.0
|
C24
|
A:ID5320
|
4.2
|
12.8
|
1.0
|
SG
|
A:CYS303
|
4.3
|
17.6
|
1.0
|
CG
|
A:TYR309
|
4.4
|
13.8
|
1.0
|
CA
|
A:TYR309
|
4.4
|
12.7
|
1.0
|
CB
|
A:THR113
|
4.5
|
10.1
|
1.0
|
O
|
A:CYS303
|
4.5
|
15.0
|
1.0
|
CZ3
|
A:TRP111
|
4.5
|
10.5
|
1.0
|
CG
|
A:PRO310
|
4.5
|
12.3
|
1.0
|
CB
|
A:TYR309
|
4.7
|
12.3
|
1.0
|
CA
|
A:CYS303
|
4.8
|
16.1
|
1.0
|
F14
|
A:ID5320
|
4.8
|
13.9
|
1.0
|
C
|
A:CYS303
|
4.8
|
16.0
|
1.0
|
N
|
A:PRO310
|
4.8
|
12.1
|
1.0
|
N21
|
A:ID5320
|
4.9
|
12.5
|
1.0
|
CD2
|
A:TRP111
|
5.0
|
10.2
|
1.0
|
CZ
|
A:TYR309
|
5.0
|
13.8
|
1.0
|
|
Fluorine binding site 2 out
of 4 in 1t40
Go back to
Fluorine Binding Sites List in 1t40
Fluorine binding site 2 out
of 4 in the Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552 at pH 5
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 at pH 5 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F320
b:16.6
occ:1.00
|
F9
|
A:ID5320
|
0.0
|
16.6
|
1.0
|
C5
|
A:ID5320
|
1.4
|
13.5
|
1.0
|
C2
|
A:ID5320
|
2.4
|
12.3
|
1.0
|
C6
|
A:ID5320
|
2.4
|
11.3
|
1.0
|
O
|
A:VAL47
|
3.0
|
10.3
|
1.0
|
CG1
|
A:VAL47
|
3.5
|
9.4
|
1.0
|
C
|
A:VAL47
|
3.6
|
9.9
|
1.0
|
O
|
A:HOH528
|
3.6
|
22.7
|
1.0
|
C4
|
A:ID5320
|
3.7
|
12.8
|
1.0
|
O
|
A:HOH744
|
3.7
|
32.2
|
1.0
|
C3
|
A:ID5320
|
3.7
|
10.2
|
1.0
|
O
|
A:HOH529
|
3.8
|
27.7
|
1.0
|
CD1
|
A:TYR48
|
3.8
|
6.7
|
1.0
|
NE1
|
A:TRP20
|
3.8
|
8.2
|
1.0
|
CG2
|
A:VAL47
|
3.8
|
11.1
|
1.0
|
CD1
|
A:TRP20
|
3.9
|
8.8
|
1.0
|
O
|
A:HOH530
|
4.0
|
21.7
|
1.0
|
CA
|
A:TYR48
|
4.1
|
8.6
|
1.0
|
N
|
A:TYR48
|
4.1
|
7.6
|
1.0
|
CB
|
A:VAL47
|
4.1
|
12.3
|
1.0
|
C7
|
A:ID5320
|
4.2
|
11.9
|
1.0
|
CE1
|
A:TYR48
|
4.3
|
7.8
|
1.0
|
CA
|
A:VAL47
|
4.5
|
10.4
|
1.0
|
CG
|
A:TYR48
|
4.8
|
7.8
|
1.0
|
CE2
|
A:TRP20
|
4.9
|
11.0
|
1.0
|
O
|
A:HOH517
|
4.9
|
12.3
|
1.0
|
O15
|
A:ID5320
|
4.9
|
11.3
|
1.0
|
O
|
A:HOH697
|
4.9
|
35.8
|
1.0
|
|
Fluorine binding site 3 out
of 4 in 1t40
Go back to
Fluorine Binding Sites List in 1t40
Fluorine binding site 3 out
of 4 in the Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552 at pH 5
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 at pH 5 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F320
b:13.9
occ:1.00
|
F14
|
A:ID5320
|
0.0
|
13.9
|
1.0
|
C27
|
A:ID5320
|
1.4
|
13.7
|
1.0
|
C28
|
A:ID5320
|
2.4
|
14.6
|
1.0
|
C24
|
A:ID5320
|
2.4
|
12.8
|
1.0
|
S22
|
A:ID5320
|
3.2
|
11.6
|
1.0
|
SG
|
A:CYS80
|
3.3
|
11.6
|
1.0
|
CZ
|
A:PHE115
|
3.5
|
17.1
|
1.0
|
CH2
|
A:TRP79
|
3.5
|
8.0
|
1.0
|
CG
|
A:TRP111
|
3.5
|
6.8
|
1.0
|
CD1
|
A:TRP111
|
3.6
|
8.6
|
1.0
|
C25
|
A:ID5320
|
3.7
|
15.5
|
1.0
|
CE2
|
A:PHE115
|
3.7
|
12.4
|
1.0
|
C26
|
A:ID5320
|
3.7
|
13.3
|
1.0
|
CD2
|
A:TRP111
|
3.9
|
10.2
|
1.0
|
CZ2
|
A:TRP79
|
4.0
|
8.0
|
1.0
|
NE1
|
A:TRP111
|
4.0
|
8.6
|
1.0
|
CB
|
A:TRP111
|
4.0
|
8.8
|
1.0
|
OG1
|
A:THR113
|
4.0
|
11.6
|
1.0
|
CE2
|
A:PHE122
|
4.1
|
13.7
|
1.0
|
CE2
|
A:TRP111
|
4.2
|
10.0
|
1.0
|
C29
|
A:ID5320
|
4.2
|
12.1
|
1.0
|
CZ3
|
A:TRP79
|
4.3
|
7.1
|
1.0
|
CE1
|
A:PHE115
|
4.5
|
16.1
|
1.0
|
CZ
|
A:PHE122
|
4.6
|
12.7
|
1.0
|
SG
|
A:CYS303
|
4.6
|
17.6
|
1.0
|
C13
|
A:ID5320
|
4.7
|
14.1
|
1.0
|
CB
|
A:CYS80
|
4.7
|
8.8
|
1.0
|
CE3
|
A:TRP111
|
4.7
|
8.8
|
1.0
|
F8
|
A:ID5320
|
4.8
|
16.0
|
1.0
|
N21
|
A:ID5320
|
4.8
|
12.5
|
1.0
|
CD2
|
A:PHE115
|
4.9
|
13.2
|
1.0
|
CE2
|
A:TRP79
|
5.0
|
9.0
|
1.0
|
|
Fluorine binding site 4 out
of 4 in 1t40
Go back to
Fluorine Binding Sites List in 1t40
Fluorine binding site 4 out
of 4 in the Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552 at pH 5
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 at pH 5 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F320
b:15.5
occ:1.00
|
F23
|
A:ID5320
|
0.0
|
15.5
|
1.0
|
C29
|
A:ID5320
|
1.3
|
12.1
|
1.0
|
C25
|
A:ID5320
|
2.4
|
15.5
|
1.0
|
C26
|
A:ID5320
|
2.4
|
13.3
|
1.0
|
F8
|
A:ID5320
|
2.8
|
16.0
|
1.0
|
N21
|
A:ID5320
|
2.9
|
12.5
|
1.0
|
CE1
|
A:TYR309
|
3.2
|
13.6
|
1.0
|
N
|
A:LEU300
|
3.5
|
18.3
|
1.0
|
C28
|
A:ID5320
|
3.7
|
14.6
|
1.0
|
C24
|
A:ID5320
|
3.7
|
12.8
|
1.0
|
CZ3
|
A:TRP111
|
3.8
|
10.5
|
1.0
|
CA
|
A:ALA299
|
3.8
|
17.8
|
1.0
|
CD1
|
A:TYR309
|
3.9
|
12.7
|
1.0
|
C
|
A:ALA299
|
4.1
|
20.4
|
1.0
|
CE2
|
A:PHE311
|
4.1
|
11.9
|
1.0
|
CZ
|
A:TYR309
|
4.2
|
13.8
|
1.0
|
CH2
|
A:TRP111
|
4.2
|
12.1
|
1.0
|
C13
|
A:ID5320
|
4.2
|
14.1
|
1.0
|
C27
|
A:ID5320
|
4.2
|
13.7
|
1.0
|
O
|
A:LEU300
|
4.3
|
18.5
|
1.0
|
CE3
|
A:TRP111
|
4.3
|
8.8
|
1.0
|
OH
|
A:TYR309
|
4.3
|
18.2
|
1.0
|
CB
|
A:CYS303
|
4.3
|
15.8
|
1.0
|
CB
|
A:LEU300
|
4.4
|
20.2
|
1.0
|
CD2
|
A:PHE311
|
4.4
|
11.0
|
1.0
|
CA
|
A:LEU300
|
4.4
|
18.4
|
1.0
|
CB
|
A:ALA299
|
4.4
|
17.4
|
1.0
|
C
|
A:LEU300
|
4.8
|
18.1
|
1.0
|
SG
|
A:CYS303
|
4.9
|
17.6
|
1.0
|
CD
|
A:PRO310
|
4.9
|
12.3
|
1.0
|
S22
|
A:ID5320
|
5.0
|
11.6
|
1.0
|
N
|
A:ALA299
|
5.0
|
14.2
|
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 12:53:23 2024
|