Fluorine in PDB 6w57: Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC069)
Protein crystallography data
The structure of Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC069), PDB code: 6w57
was solved by
G.F.Mercaldi,
M.Fagundes,
J.N.Faria,
A.T.Cordeiro,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
43.19 /
1.78
|
Space group
|
P 43 21 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
73.365,
73.365,
233.185,
90,
90,
90
|
R / Rfree (%)
|
17.8 /
20.1
|
Other elements in 6w57:
The structure of Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC069) also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC069)
(pdb code 6w57). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the
Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC069), PDB code: 6w57:
Jump to Fluorine binding site number:
1;
2;
3;
4;
Fluorine binding site 1 out
of 4 in 6w57
Go back to
Fluorine Binding Sites List in 6w57
Fluorine binding site 1 out
of 4 in the Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC069)
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC069) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F602
b:34.2
occ:1.00
|
F1
|
A:SZG602
|
0.0
|
34.2
|
1.0
|
C1
|
A:SZG602
|
1.4
|
30.1
|
1.0
|
C2
|
A:SZG602
|
2.3
|
33.3
|
1.0
|
C6
|
A:SZG602
|
2.4
|
29.8
|
1.0
|
O
|
A:GLU118
|
3.3
|
27.5
|
1.0
|
C
|
A:GLU118
|
3.3
|
27.6
|
1.0
|
O
|
A:ARG117
|
3.4
|
27.9
|
1.0
|
N
|
A:ARG119
|
3.4
|
25.7
|
1.0
|
CA
|
A:ARG119
|
3.5
|
29.3
|
1.0
|
C3
|
A:SZG602
|
3.5
|
29.7
|
1.0
|
C5
|
A:SZG602
|
3.6
|
27.0
|
1.0
|
C
|
A:ARG117
|
3.7
|
28.8
|
1.0
|
O
|
A:HOH819
|
3.8
|
28.8
|
1.0
|
N
|
A:GLU118
|
4.0
|
26.2
|
1.0
|
O
|
A:PHE116
|
4.0
|
22.5
|
1.0
|
C4
|
A:SZG602
|
4.1
|
28.8
|
1.0
|
CA
|
A:GLU118
|
4.2
|
26.2
|
1.0
|
O
|
A:HOH996
|
4.2
|
49.2
|
1.0
|
CA
|
A:ARG117
|
4.4
|
30.6
|
1.0
|
CB
|
A:ARG119
|
4.4
|
37.3
|
1.0
|
C
|
A:ARG119
|
4.6
|
28.1
|
1.0
|
F2
|
A:SZG602
|
4.6
|
32.0
|
1.0
|
N
|
A:GLY120
|
4.6
|
26.6
|
1.0
|
C7
|
A:SZG602
|
4.9
|
24.5
|
1.0
|
O
|
A:HOH871
|
4.9
|
50.0
|
1.0
|
C
|
A:PHE116
|
5.0
|
24.5
|
1.0
|
CG
|
A:ARG119
|
5.0
|
39.7
|
1.0
|
|
Fluorine binding site 2 out
of 4 in 6w57
Go back to
Fluorine Binding Sites List in 6w57
Fluorine binding site 2 out
of 4 in the Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC069)
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC069) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F602
b:32.0
occ:1.00
|
F2
|
A:SZG602
|
0.0
|
32.0
|
1.0
|
C3
|
A:SZG602
|
1.4
|
29.7
|
1.0
|
C2
|
A:SZG602
|
2.3
|
33.3
|
1.0
|
C4
|
A:SZG602
|
2.4
|
28.8
|
1.0
|
C1
|
A:SZG602
|
3.5
|
30.1
|
1.0
|
C5
|
A:SZG602
|
3.6
|
27.0
|
1.0
|
C6
|
A:SZG602
|
4.1
|
29.8
|
1.0
|
O
|
A:ARG117
|
4.5
|
27.9
|
1.0
|
F1
|
A:SZG602
|
4.6
|
34.2
|
1.0
|
O
|
A:HOH996
|
4.7
|
49.2
|
1.0
|
C7
|
A:SZG602
|
4.9
|
24.5
|
1.0
|
CA
|
A:ARG117
|
5.0
|
30.6
|
1.0
|
|
Fluorine binding site 3 out
of 4 in 6w57
Go back to
Fluorine Binding Sites List in 6w57
Fluorine binding site 3 out
of 4 in the Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC069)
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC069) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F602
b:39.7
occ:1.00
|
F3
|
A:SZG602
|
0.0
|
39.7
|
1.0
|
C20
|
A:SZG602
|
1.3
|
37.0
|
1.0
|
F4
|
A:SZG602
|
2.1
|
48.2
|
1.0
|
O4
|
A:SZG602
|
2.2
|
31.8
|
1.0
|
C17
|
A:SZG602
|
2.7
|
27.5
|
1.0
|
C16
|
A:SZG602
|
2.9
|
23.9
|
1.0
|
O
|
A:HIS113
|
3.5
|
21.8
|
1.0
|
CG
|
A:ARG117
|
3.7
|
52.9
|
1.0
|
CD
|
A:ARG117
|
3.8
|
62.4
|
1.0
|
C18
|
A:SZG602
|
3.9
|
24.3
|
1.0
|
CB
|
A:PHE116
|
4.0
|
20.4
|
1.0
|
C15
|
A:SZG602
|
4.2
|
23.1
|
1.0
|
CD2
|
A:PHE116
|
4.4
|
19.5
|
1.0
|
C
|
A:HIS113
|
4.6
|
22.1
|
1.0
|
CG
|
A:PHE116
|
4.6
|
20.9
|
1.0
|
C19
|
A:SZG602
|
4.9
|
23.3
|
1.0
|
NE
|
A:ARG117
|
4.9
|
71.5
|
1.0
|
C14
|
A:SZG602
|
5.0
|
23.5
|
1.0
|
N
|
A:ARG117
|
5.0
|
26.0
|
1.0
|
|
Fluorine binding site 4 out
of 4 in 6w57
Go back to
Fluorine Binding Sites List in 6w57
Fluorine binding site 4 out
of 4 in the Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC069)
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC069) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F602
b:48.2
occ:1.00
|
F4
|
A:SZG602
|
0.0
|
48.2
|
1.0
|
C20
|
A:SZG602
|
1.3
|
37.0
|
1.0
|
O4
|
A:SZG602
|
2.1
|
31.8
|
1.0
|
F3
|
A:SZG602
|
2.1
|
39.7
|
1.0
|
C17
|
A:SZG602
|
2.7
|
27.5
|
1.0
|
O
|
A:HIS113
|
3.1
|
21.8
|
1.0
|
C18
|
A:SZG602
|
3.2
|
24.3
|
1.0
|
CB
|
A:HIS113
|
3.3
|
22.6
|
1.0
|
CD2
|
A:HIS113
|
3.6
|
22.7
|
1.0
|
C16
|
A:SZG602
|
3.7
|
23.9
|
1.0
|
C
|
A:HIS113
|
3.7
|
22.1
|
1.0
|
CG
|
A:HIS113
|
3.7
|
22.3
|
1.0
|
CA
|
A:HIS113
|
3.9
|
21.2
|
1.0
|
CD2
|
A:PHE116
|
4.0
|
19.5
|
1.0
|
C19
|
A:SZG602
|
4.3
|
23.3
|
1.0
|
N
|
A:LEU114
|
4.7
|
23.4
|
1.0
|
CG
|
A:PHE116
|
4.7
|
20.9
|
1.0
|
CE2
|
A:PHE116
|
4.7
|
23.1
|
1.0
|
C15
|
A:SZG602
|
4.7
|
23.1
|
1.0
|
CB
|
A:PHE116
|
4.7
|
20.4
|
1.0
|
NE2
|
A:HIS113
|
4.9
|
23.3
|
1.0
|
C14
|
A:SZG602
|
5.0
|
23.5
|
1.0
|
|
Reference:
G.F.Mercaldi,
M.Fagundes,
J.N.Faria,
F.F.Naciuk,
M.Bruder,
A.T.Cordeiro.
Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitors To Be Published.
Page generated: Fri Aug 2 03:35:47 2024
|