Fluorine in PDB 6txp: Human Aldose Reductase Mutant L300A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4-Fluorobenzoyl]Amino}Methyl) Benzoic Acid)
Enzymatic activity of Human Aldose Reductase Mutant L300A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4-Fluorobenzoyl]Amino}Methyl) Benzoic Acid)
All present enzymatic activity of Human Aldose Reductase Mutant L300A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4-Fluorobenzoyl]Amino}Methyl) Benzoic Acid):
1.1.1.21;
1.1.1.300;
1.1.1.372;
1.1.1.54;
Protein crystallography data
The structure of Human Aldose Reductase Mutant L300A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4-Fluorobenzoyl]Amino}Methyl) Benzoic Acid), PDB code: 6txp
was solved by
L.-S.Hubert,
M.Ley,
A.Heine,
G.Klebe,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
33.43 /
0.95
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
47.314,
66.899,
49.232,
90,
92.26,
90
|
R / Rfree (%)
|
11.5 /
12.7
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Human Aldose Reductase Mutant L300A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4-Fluorobenzoyl]Amino}Methyl) Benzoic Acid)
(pdb code 6txp). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the
Human Aldose Reductase Mutant L300A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4-Fluorobenzoyl]Amino}Methyl) Benzoic Acid), PDB code: 6txp:
Jump to Fluorine binding site number:
1;
2;
3;
Fluorine binding site 1 out
of 3 in 6txp
Go back to
Fluorine Binding Sites List in 6txp
Fluorine binding site 1 out
of 3 in the Human Aldose Reductase Mutant L300A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4-Fluorobenzoyl]Amino}Methyl) Benzoic Acid)
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 Mutant L300A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4-Fluorobenzoyl]Amino}Methyl) Benzoic Acid) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:9.5
occ:0.68
|
F27
|
A:4G7402
|
0.0
|
9.5
|
0.7
|
F27
|
A:4G7402
|
0.6
|
7.2
|
0.3
|
C26
|
A:4G7402
|
1.2
|
7.3
|
0.3
|
C26
|
A:4G7402
|
1.4
|
8.2
|
0.7
|
C24
|
A:4G7402
|
1.8
|
8.0
|
0.3
|
C28
|
A:4G7402
|
2.3
|
6.8
|
0.7
|
C24
|
A:4G7402
|
2.4
|
8.9
|
0.7
|
C28
|
A:4G7402
|
2.4
|
7.1
|
0.3
|
HG13
|
A:VAL47
|
2.8
|
5.7
|
1.0
|
HD1
|
A:TYR48
|
2.9
|
5.0
|
1.0
|
O
|
A:VAL47
|
3.1
|
5.0
|
1.0
|
C22
|
A:4G7402
|
3.2
|
8.4
|
0.3
|
HA
|
A:TYR48
|
3.2
|
5.1
|
1.0
|
HG22
|
A:VAL47
|
3.2
|
6.5
|
1.0
|
HE1
|
A:TRP20
|
3.4
|
6.6
|
1.0
|
O
|
A:HOH915
|
3.4
|
10.6
|
1.0
|
C30
|
A:4G7402
|
3.5
|
7.5
|
0.3
|
O
|
A:HOH738
|
3.5
|
16.2
|
1.0
|
O
|
A:HOH563
|
3.6
|
7.1
|
1.0
|
C30
|
A:4G7402
|
3.6
|
6.1
|
0.7
|
C22
|
A:4G7402
|
3.6
|
8.6
|
0.7
|
HD1
|
A:TRP20
|
3.6
|
6.1
|
1.0
|
C
|
A:VAL47
|
3.7
|
4.4
|
1.0
|
CG1
|
A:VAL47
|
3.7
|
4.8
|
1.0
|
CD1
|
A:TYR48
|
3.7
|
4.1
|
1.0
|
NE1
|
A:TRP20
|
3.7
|
5.5
|
1.0
|
C21
|
A:4G7402
|
3.8
|
8.3
|
0.3
|
CD1
|
A:TRP20
|
3.9
|
5.1
|
1.0
|
CG2
|
A:VAL47
|
4.0
|
5.4
|
1.0
|
HE1
|
A:TYR48
|
4.0
|
4.9
|
1.0
|
CA
|
A:TYR48
|
4.1
|
4.3
|
1.0
|
HG11
|
A:VAL47
|
4.1
|
5.7
|
1.0
|
C21
|
A:4G7402
|
4.1
|
7.5
|
0.7
|
N
|
A:TYR48
|
4.1
|
3.9
|
1.0
|
HG21
|
A:VAL47
|
4.1
|
6.5
|
1.0
|
O
|
A:HOH835
|
4.1
|
28.0
|
1.0
|
CB
|
A:VAL47
|
4.3
|
4.7
|
1.0
|
HG12
|
A:VAL47
|
4.3
|
5.7
|
1.0
|
CE1
|
A:TYR48
|
4.3
|
4.1
|
1.0
|
CA
|
A:VAL47
|
4.6
|
4.3
|
1.0
|
O
|
A:HOH953
|
4.7
|
10.1
|
1.0
|
CE2
|
A:TRP20
|
4.8
|
5.4
|
1.0
|
O31
|
A:4G7402
|
4.8
|
7.6
|
0.3
|
CG
|
A:TYR48
|
4.8
|
4.2
|
1.0
|
O31
|
A:4G7402
|
4.8
|
5.5
|
0.7
|
H
|
A:TYR48
|
4.8
|
4.7
|
1.0
|
HG23
|
A:VAL47
|
4.8
|
6.5
|
1.0
|
O
|
A:HOH678
|
4.9
|
7.7
|
1.0
|
CB
|
A:TYR48
|
5.0
|
4.2
|
1.0
|
CG
|
A:TRP20
|
5.0
|
4.7
|
1.0
|
|
Fluorine binding site 2 out
of 3 in 6txp
Go back to
Fluorine Binding Sites List in 6txp
Fluorine binding site 2 out
of 3 in the Human Aldose Reductase Mutant L300A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4-Fluorobenzoyl]Amino}Methyl) Benzoic Acid)
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 Mutant L300A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4-Fluorobenzoyl]Amino}Methyl) Benzoic Acid) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:7.2
occ:0.32
|
F27
|
A:4G7402
|
0.0
|
7.2
|
0.3
|
F27
|
A:4G7402
|
0.6
|
9.5
|
0.7
|
C26
|
A:4G7402
|
1.4
|
7.3
|
0.3
|
C26
|
A:4G7402
|
1.7
|
8.2
|
0.7
|
C28
|
A:4G7402
|
2.3
|
7.1
|
0.3
|
C28
|
A:4G7402
|
2.3
|
6.8
|
0.7
|
C24
|
A:4G7402
|
2.4
|
8.0
|
0.3
|
HD1
|
A:TYR48
|
2.4
|
5.0
|
1.0
|
HA
|
A:TYR48
|
2.9
|
5.1
|
1.0
|
C24
|
A:4G7402
|
2.9
|
8.9
|
0.7
|
HG13
|
A:VAL47
|
2.9
|
5.7
|
1.0
|
HD1
|
A:TRP20
|
3.0
|
6.1
|
1.0
|
HE1
|
A:TRP20
|
3.0
|
6.6
|
1.0
|
CD1
|
A:TYR48
|
3.3
|
4.1
|
1.0
|
NE1
|
A:TRP20
|
3.3
|
5.5
|
1.0
|
CD1
|
A:TRP20
|
3.3
|
5.1
|
1.0
|
O
|
A:VAL47
|
3.3
|
5.0
|
1.0
|
O
|
A:HOH738
|
3.5
|
16.2
|
1.0
|
C30
|
A:4G7402
|
3.6
|
7.5
|
0.3
|
C22
|
A:4G7402
|
3.6
|
8.4
|
0.3
|
HE1
|
A:TYR48
|
3.7
|
4.9
|
1.0
|
O
|
A:HOH915
|
3.7
|
10.6
|
1.0
|
C30
|
A:4G7402
|
3.7
|
6.1
|
0.7
|
HG22
|
A:VAL47
|
3.7
|
6.5
|
1.0
|
CA
|
A:TYR48
|
3.8
|
4.3
|
1.0
|
C
|
A:VAL47
|
3.8
|
4.4
|
1.0
|
O
|
A:HOH835
|
3.8
|
28.0
|
1.0
|
CG1
|
A:VAL47
|
3.9
|
4.8
|
1.0
|
CE1
|
A:TYR48
|
3.9
|
4.1
|
1.0
|
N
|
A:TYR48
|
4.0
|
3.9
|
1.0
|
O
|
A:HOH563
|
4.0
|
7.1
|
1.0
|
C22
|
A:4G7402
|
4.1
|
8.6
|
0.7
|
C21
|
A:4G7402
|
4.1
|
8.3
|
0.3
|
HG11
|
A:VAL47
|
4.3
|
5.7
|
1.0
|
CG
|
A:TYR48
|
4.3
|
4.2
|
1.0
|
HG12
|
A:VAL47
|
4.3
|
5.7
|
1.0
|
CE2
|
A:TRP20
|
4.4
|
5.4
|
1.0
|
CG
|
A:TRP20
|
4.4
|
4.7
|
1.0
|
O
|
A:HOH678
|
4.4
|
7.7
|
1.0
|
C21
|
A:4G7402
|
4.4
|
7.5
|
0.7
|
CG2
|
A:VAL47
|
4.5
|
5.4
|
1.0
|
CB
|
A:TYR48
|
4.5
|
4.2
|
1.0
|
CB
|
A:VAL47
|
4.6
|
4.7
|
1.0
|
H
|
A:TYR48
|
4.6
|
4.7
|
1.0
|
HG21
|
A:VAL47
|
4.6
|
6.5
|
1.0
|
HB3
|
A:TYR48
|
4.7
|
5.1
|
1.0
|
O31
|
A:4G7402
|
4.7
|
7.6
|
0.3
|
O31
|
A:4G7402
|
4.7
|
5.5
|
0.7
|
C
|
A:TYR48
|
4.8
|
4.3
|
1.0
|
CA
|
A:VAL47
|
4.8
|
4.3
|
1.0
|
C32
|
A:4G7402
|
4.9
|
7.3
|
0.3
|
C32
|
A:4G7402
|
4.9
|
4.7
|
0.7
|
CD2
|
A:TRP20
|
4.9
|
5.0
|
1.0
|
|
Fluorine binding site 3 out
of 3 in 6txp
Go back to
Fluorine Binding Sites List in 6txp
Fluorine binding site 3 out
of 3 in the Human Aldose Reductase Mutant L300A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4-Fluorobenzoyl]Amino}Methyl) Benzoic Acid)
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Human Aldose Reductase Mutant L300A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4-Fluorobenzoyl]Amino}Methyl) Benzoic Acid) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F403
b:26.3
occ:0.70
|
F27
|
A:4G7403
|
0.0
|
26.3
|
0.7
|
C26
|
A:4G7403
|
1.4
|
26.0
|
0.7
|
C28
|
A:4G7403
|
2.3
|
25.8
|
0.7
|
C24
|
A:4G7403
|
2.3
|
26.1
|
0.7
|
HB2
|
A:TRP219
|
3.3
|
13.1
|
1.0
|
HB3
|
A:TRP219
|
3.4
|
13.1
|
1.0
|
C30
|
A:4G7403
|
3.6
|
25.6
|
0.7
|
C22
|
A:4G7403
|
3.6
|
26.1
|
0.7
|
CB
|
A:TRP219
|
3.8
|
10.9
|
1.0
|
C21
|
A:4G7403
|
4.1
|
26.1
|
0.7
|
HA
|
A:TRP219
|
4.6
|
12.9
|
1.0
|
O31
|
A:4G7403
|
4.7
|
24.9
|
0.7
|
CG
|
A:TRP219
|
4.8
|
10.2
|
1.0
|
CA
|
A:TRP219
|
4.8
|
10.8
|
1.0
|
O35
|
A:4G7403
|
4.9
|
23.6
|
0.7
|
C32
|
A:4G7403
|
5.0
|
24.5
|
0.7
|
|
Reference:
L.-S.Hubert,
M.Ley,
F.Scheer,
W.Diederich,
A.Heine,
G.Klebe.
Human Aldose Reductase Mutant L300A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4-Fluorobenzoyl]Amino}Methyl) Benzoic Acid) To Be Published.
Page generated: Fri Aug 2 02:16:31 2024
|