Fluorine in PDB 7x3m: Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045
Enzymatic activity of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045
Protein crystallography data
The structure of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045, PDB code: 7x3m
was solved by
J.Jiang,
Y.Liu,
S.He,
Y.Chen,
X.Chu,
Y.Liu,
Q.Guo,
L.Zhao,
F.Feng,
W.Liu,
X.Zhang,
P.Fang,
H.Sun,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
31.70 /
2.69
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
49.066,
105.335,
75.436,
90,
102.36,
90
|
R / Rfree (%)
|
19 /
23
|
Other elements in 7x3m:
The structure of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045 also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045
(pdb code 7x3m). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045, PDB code: 7x3m:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 7x3m
Go back to
Fluorine Binding Sites List in 7x3m
Fluorine binding site 1 out
of 6 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045
 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 Aldo-Keto Reductase 1C3 Complexed with Compound S07045 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:47.7
occ:1.00
|
F1
|
A:8IH402
|
0.0
|
47.7
|
1.0
|
C13
|
A:8IH402
|
1.3
|
50.9
|
1.0
|
F2
|
A:8IH402
|
2.1
|
48.9
|
1.0
|
F3
|
A:8IH402
|
2.1
|
51.2
|
1.0
|
C12
|
A:8IH402
|
2.4
|
56.8
|
1.0
|
C6
|
A:8IH402
|
2.8
|
58.0
|
1.0
|
C7
|
A:8IH402
|
2.9
|
57.4
|
1.0
|
C1
|
A:8IH402
|
3.1
|
57.4
|
1.0
|
C5
|
A:8IH402
|
3.4
|
61.9
|
1.0
|
CE2
|
A:PHE311
|
3.5
|
62.9
|
1.0
|
C11
|
A:8IH402
|
3.5
|
61.0
|
1.0
|
CD2
|
A:PHE311
|
3.8
|
61.9
|
1.0
|
C2
|
A:8IH402
|
3.9
|
62.4
|
1.0
|
C4
|
A:8IH402
|
4.1
|
62.1
|
1.0
|
C8
|
A:8IH402
|
4.2
|
58.4
|
1.0
|
C3
|
A:8IH402
|
4.3
|
62.2
|
1.0
|
CE
|
A:MET120
|
4.4
|
38.0
|
1.0
|
OG
|
A:SER118
|
4.5
|
30.6
|
1.0
|
CB
|
A:SER118
|
4.6
|
28.5
|
1.0
|
O
|
A:HOH520
|
4.6
|
36.7
|
1.0
|
C10
|
A:8IH402
|
4.7
|
65.9
|
1.0
|
CZ
|
A:PHE311
|
4.7
|
62.0
|
1.0
|
CH2
|
A:TRP86
|
4.8
|
22.6
|
1.0
|
ND2
|
A:ASN167
|
5.0
|
21.1
|
1.0
|
C9
|
A:8IH402
|
5.0
|
63.4
|
1.0
|
CL2
|
A:8IH402
|
5.0
|
67.4
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 7x3m
Go back to
Fluorine Binding Sites List in 7x3m
Fluorine binding site 2 out
of 6 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045
 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 Aldo-Keto Reductase 1C3 Complexed with Compound S07045 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:48.9
occ:1.00
|
F2
|
A:8IH402
|
0.0
|
48.9
|
1.0
|
C13
|
A:8IH402
|
1.3
|
50.9
|
1.0
|
F1
|
A:8IH402
|
2.1
|
47.7
|
1.0
|
F3
|
A:8IH402
|
2.1
|
51.2
|
1.0
|
C12
|
A:8IH402
|
2.4
|
56.8
|
1.0
|
C11
|
A:8IH402
|
2.7
|
61.0
|
1.0
|
CZ3
|
A:TRP86
|
3.2
|
23.8
|
1.0
|
CH2
|
A:TRP86
|
3.2
|
22.6
|
1.0
|
C7
|
A:8IH402
|
3.6
|
57.4
|
1.0
|
C10
|
A:8IH402
|
4.1
|
65.9
|
1.0
|
CD2
|
A:HIS117
|
4.2
|
24.7
|
1.0
|
CB
|
A:SER118
|
4.2
|
28.5
|
1.0
|
C6
|
A:8IH402
|
4.3
|
58.0
|
1.0
|
NE2
|
A:HIS117
|
4.3
|
25.5
|
1.0
|
CE3
|
A:TRP86
|
4.5
|
27.7
|
1.0
|
CZ2
|
A:TRP86
|
4.5
|
23.6
|
1.0
|
C1
|
A:8IH402
|
4.6
|
57.4
|
1.0
|
CE2
|
A:PHE311
|
4.7
|
62.9
|
1.0
|
OG
|
A:SER118
|
4.7
|
30.6
|
1.0
|
CD2
|
A:LEU54
|
4.7
|
32.3
|
1.0
|
C8
|
A:8IH402
|
4.7
|
58.4
|
1.0
|
CG
|
A:HIS117
|
4.9
|
26.1
|
1.0
|
C9
|
A:8IH402
|
4.9
|
63.4
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 7x3m
Go back to
Fluorine Binding Sites List in 7x3m
Fluorine binding site 3 out
of 6 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045
 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 Aldo-Keto Reductase 1C3 Complexed with Compound S07045 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:51.2
occ:1.00
|
F3
|
A:8IH402
|
0.0
|
51.2
|
1.0
|
C13
|
A:8IH402
|
1.3
|
50.9
|
1.0
|
F2
|
A:8IH402
|
2.1
|
48.9
|
1.0
|
F1
|
A:8IH402
|
2.1
|
47.7
|
1.0
|
C12
|
A:8IH402
|
2.4
|
56.8
|
1.0
|
C1
|
A:8IH402
|
3.1
|
57.4
|
1.0
|
ND2
|
A:ASN167
|
3.1
|
21.1
|
1.0
|
C7
|
A:8IH402
|
3.2
|
57.4
|
1.0
|
C11
|
A:8IH402
|
3.3
|
61.0
|
1.0
|
C6
|
A:8IH402
|
3.4
|
58.0
|
1.0
|
CB
|
A:SER118
|
3.4
|
28.5
|
1.0
|
O7N
|
A:NAP401
|
3.9
|
27.1
|
1.0
|
OG
|
A:SER118
|
3.9
|
30.6
|
1.0
|
CG
|
A:ASN167
|
4.0
|
20.5
|
1.0
|
O
|
A:HIS117
|
4.1
|
23.8
|
1.0
|
C2
|
A:8IH402
|
4.1
|
62.4
|
1.0
|
CD2
|
A:HIS117
|
4.1
|
24.7
|
1.0
|
C8
|
A:8IH402
|
4.4
|
58.4
|
1.0
|
C10
|
A:8IH402
|
4.5
|
65.9
|
1.0
|
CA
|
A:SER118
|
4.5
|
28.3
|
1.0
|
C5
|
A:8IH402
|
4.6
|
61.9
|
1.0
|
NE2
|
A:HIS117
|
4.6
|
25.5
|
1.0
|
CB
|
A:ASN167
|
4.7
|
14.6
|
1.0
|
CL2
|
A:8IH402
|
4.7
|
67.4
|
1.0
|
OD1
|
A:ASN167
|
4.7
|
26.8
|
1.0
|
C
|
A:HIS117
|
4.8
|
25.7
|
1.0
|
CZ3
|
A:TRP86
|
4.8
|
23.8
|
1.0
|
C9
|
A:8IH402
|
5.0
|
63.4
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 7x3m
Go back to
Fluorine Binding Sites List in 7x3m
Fluorine binding site 4 out
of 6 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045
 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 Aldo-Keto Reductase 1C3 Complexed with Compound S07045 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F402
b:69.5
occ:1.00
|
F1
|
B:8IH402
|
0.0
|
69.5
|
1.0
|
C13
|
B:8IH402
|
1.3
|
69.8
|
1.0
|
F2
|
B:8IH402
|
2.1
|
70.3
|
1.0
|
F3
|
B:8IH402
|
2.1
|
69.3
|
1.0
|
C12
|
B:8IH402
|
2.4
|
70.8
|
1.0
|
C6
|
B:8IH402
|
2.7
|
67.8
|
1.0
|
C7
|
B:8IH402
|
2.9
|
68.8
|
1.0
|
C1
|
B:8IH402
|
3.1
|
66.5
|
1.0
|
C5
|
B:8IH402
|
3.2
|
70.1
|
1.0
|
C11
|
B:8IH402
|
3.6
|
73.0
|
1.0
|
C2
|
B:8IH402
|
3.8
|
66.7
|
1.0
|
CE2
|
B:PHE311
|
3.9
|
65.9
|
1.0
|
C4
|
B:8IH402
|
4.0
|
70.8
|
1.0
|
O
|
B:HOH569
|
4.0
|
41.5
|
1.0
|
CE
|
B:MET120
|
4.0
|
31.7
|
1.0
|
CD2
|
B:PHE311
|
4.2
|
61.7
|
1.0
|
C8
|
B:8IH402
|
4.2
|
68.3
|
1.0
|
C3
|
B:8IH402
|
4.2
|
69.5
|
1.0
|
OG
|
B:SER118
|
4.4
|
33.5
|
1.0
|
CB
|
B:SER118
|
4.4
|
30.1
|
1.0
|
ND2
|
B:ASN167
|
4.5
|
32.3
|
1.0
|
C10
|
B:8IH402
|
4.8
|
73.4
|
1.0
|
CZ
|
B:PHE311
|
4.8
|
69.5
|
1.0
|
CH2
|
B:TRP86
|
5.0
|
22.1
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 7x3m
Go back to
Fluorine Binding Sites List in 7x3m
Fluorine binding site 5 out
of 6 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F402
b:70.3
occ:1.00
|
F2
|
B:8IH402
|
0.0
|
70.3
|
1.0
|
C13
|
B:8IH402
|
1.3
|
69.8
|
1.0
|
F1
|
B:8IH402
|
2.1
|
69.5
|
1.0
|
F3
|
B:8IH402
|
2.1
|
69.3
|
1.0
|
C12
|
B:8IH402
|
2.4
|
70.8
|
1.0
|
C11
|
B:8IH402
|
2.7
|
73.0
|
1.0
|
CZ3
|
B:TRP86
|
3.2
|
22.8
|
1.0
|
CH2
|
B:TRP86
|
3.3
|
22.1
|
1.0
|
C7
|
B:8IH402
|
3.6
|
68.8
|
1.0
|
O
|
B:HOH569
|
3.9
|
41.5
|
1.0
|
C10
|
B:8IH402
|
4.1
|
73.4
|
1.0
|
C6
|
B:8IH402
|
4.2
|
67.8
|
1.0
|
CB
|
B:SER118
|
4.4
|
30.1
|
1.0
|
CE3
|
B:TRP86
|
4.5
|
21.9
|
1.0
|
CD2
|
B:LEU54
|
4.5
|
13.4
|
1.0
|
CD2
|
B:HIS117
|
4.5
|
36.1
|
1.0
|
CZ2
|
B:TRP86
|
4.6
|
21.3
|
1.0
|
NE2
|
B:HIS117
|
4.7
|
36.3
|
1.0
|
C8
|
B:8IH402
|
4.7
|
68.3
|
1.0
|
C1
|
B:8IH402
|
4.7
|
66.5
|
1.0
|
CE2
|
B:PHE311
|
4.8
|
65.9
|
1.0
|
OG
|
B:SER118
|
4.9
|
33.5
|
1.0
|
C9
|
B:8IH402
|
4.9
|
69.7
|
1.0
|
C5
|
B:8IH402
|
4.9
|
70.1
|
1.0
|
ND2
|
B:ASN167
|
5.0
|
32.3
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 7x3m
Go back to
Fluorine Binding Sites List in 7x3m
Fluorine binding site 6 out
of 6 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F402
b:69.3
occ:1.00
|
F3
|
B:8IH402
|
0.0
|
69.3
|
1.0
|
C13
|
B:8IH402
|
1.3
|
69.8
|
1.0
|
F2
|
B:8IH402
|
2.1
|
70.3
|
1.0
|
F1
|
B:8IH402
|
2.1
|
69.5
|
1.0
|
C12
|
B:8IH402
|
2.4
|
70.8
|
1.0
|
ND2
|
B:ASN167
|
2.9
|
32.3
|
1.0
|
C11
|
B:8IH402
|
3.2
|
73.0
|
1.0
|
C7
|
B:8IH402
|
3.3
|
68.8
|
1.0
|
CB
|
B:SER118
|
3.3
|
30.1
|
1.0
|
C1
|
B:8IH402
|
3.5
|
66.5
|
1.0
|
C6
|
B:8IH402
|
3.6
|
67.8
|
1.0
|
O7N
|
B:NAP401
|
3.8
|
24.3
|
1.0
|
OG
|
B:SER118
|
3.9
|
33.5
|
1.0
|
O
|
B:HIS117
|
3.9
|
14.0
|
1.0
|
CD2
|
B:HIS117
|
3.9
|
36.1
|
1.0
|
CG
|
B:ASN167
|
4.1
|
24.7
|
1.0
|
CA
|
B:SER118
|
4.4
|
23.9
|
1.0
|
C10
|
B:8IH402
|
4.4
|
73.4
|
1.0
|
NE2
|
B:HIS117
|
4.5
|
36.3
|
1.0
|
C2
|
B:8IH402
|
4.5
|
66.7
|
1.0
|
C8
|
B:8IH402
|
4.5
|
68.3
|
1.0
|
C
|
B:HIS117
|
4.5
|
21.1
|
1.0
|
CZ3
|
B:TRP86
|
4.5
|
22.8
|
1.0
|
C5
|
B:8IH402
|
4.7
|
70.1
|
1.0
|
CG
|
B:HIS117
|
4.8
|
33.3
|
1.0
|
OD1
|
B:ASN167
|
4.8
|
20.9
|
1.0
|
N
|
B:SER118
|
4.8
|
18.7
|
1.0
|
CE
|
B:MET120
|
4.8
|
31.7
|
1.0
|
CB
|
B:ASN167
|
4.9
|
19.4
|
1.0
|
C7N
|
B:NAP401
|
5.0
|
23.0
|
1.0
|
C9
|
B:8IH402
|
5.0
|
69.7
|
1.0
|
O
|
B:HOH569
|
5.0
|
41.5
|
1.0
|
|
Reference:
J.Jiang,
Y.Liu,
S.He,
Y.Chen,
X.Chu,
Y.Liu,
Q.Guo,
L.Zhao,
F.Feng,
W.Liu,
X.Zhang,
P.Fang,
H.Sun.
Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045 To Be Published.
Page generated: Fri Aug 2 15:20:44 2024
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