Fluorine in PDB 7ctz: Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Fragment 148, Nadph, and Dump
Protein crystallography data
The structure of Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Fragment 148, Nadph, and Dump, PDB code: 7ctz
was solved by
D.Vitsupakorn,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
24.83 /
2.65
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
56.638,
155.639,
164.614,
90,
90,
90
|
R / Rfree (%)
|
25.5 /
32.5
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Fragment 148, Nadph, and Dump
(pdb code 7ctz). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Fragment 148, Nadph, and Dump, PDB code: 7ctz:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 7ctz
Go back to
Fluorine Binding Sites List in 7ctz
Fluorine binding site 1 out
of 6 in the Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Fragment 148, Nadph, and Dump
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Fragment 148, Nadph, and Dump within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F703
b:33.8
occ:0.60
|
F1
|
A:GF6703
|
0.0
|
33.8
|
0.6
|
O1
|
A:GF6703
|
0.8
|
28.0
|
0.4
|
C7
|
A:GF6703
|
1.3
|
32.5
|
0.6
|
C1
|
A:GF6703
|
1.9
|
27.7
|
0.4
|
F2
|
A:GF6703
|
2.1
|
36.5
|
0.6
|
F3
|
A:GF6703
|
2.2
|
29.1
|
0.6
|
C6
|
A:GF6703
|
2.4
|
30.4
|
0.6
|
H7
|
A:GF6703
|
2.6
|
31.1
|
0.6
|
H7
|
A:GF6703
|
2.6
|
35.0
|
0.4
|
HD1
|
A:PHE58
|
2.6
|
15.7
|
1.0
|
HA
|
A:CYS15
|
2.6
|
16.3
|
1.0
|
HG12
|
A:ILE14
|
2.7
|
17.1
|
1.0
|
N2
|
A:GF6703
|
2.7
|
28.9
|
0.4
|
C8
|
A:GF6703
|
2.8
|
31.1
|
0.6
|
N1
|
A:GF6703
|
3.0
|
24.4
|
0.4
|
HE1
|
A:PHE58
|
3.1
|
15.8
|
1.0
|
C8
|
A:GF6703
|
3.1
|
35.0
|
0.4
|
H2
|
A:GF6703
|
3.1
|
24.4
|
0.0
|
CD1
|
A:PHE58
|
3.1
|
15.7
|
1.0
|
HG23
|
A:ILE14
|
3.2
|
18.1
|
1.0
|
C2
|
A:GF6703
|
3.2
|
31.8
|
0.4
|
CA
|
A:CYS15
|
3.3
|
16.3
|
1.0
|
N
|
A:CYS15
|
3.3
|
16.6
|
1.0
|
CE1
|
A:PHE58
|
3.4
|
15.8
|
1.0
|
C
|
A:ILE14
|
3.4
|
17.5
|
1.0
|
H3
|
A:GF6703
|
3.5
|
28.9
|
0.4
|
O
|
A:ILE14
|
3.5
|
17.8
|
1.0
|
C5
|
A:GF6703
|
3.6
|
29.6
|
0.6
|
CG1
|
A:ILE14
|
3.6
|
17.1
|
1.0
|
H1
|
A:GF6703
|
3.6
|
38.9
|
0.0
|
C
|
A:CYS15
|
3.7
|
17.0
|
1.0
|
H1
|
A:GF6703
|
3.8
|
24.4
|
0.0
|
H
|
A:CYS15
|
3.8
|
16.6
|
1.0
|
H6
|
A:GF6703
|
3.9
|
29.6
|
0.6
|
O
|
A:CYS15
|
3.9
|
15.6
|
1.0
|
O7N
|
A:NDP701
|
3.9
|
18.5
|
1.0
|
HD13
|
A:ILE14
|
3.9
|
18.5
|
1.0
|
CG2
|
A:ILE14
|
4.0
|
18.1
|
1.0
|
CB
|
A:ILE14
|
4.2
|
17.5
|
1.0
|
C2
|
A:GF6703
|
4.2
|
33.1
|
0.6
|
CD1
|
A:ILE14
|
4.2
|
18.5
|
1.0
|
HB2
|
A:PHE58
|
4.2
|
18.6
|
1.0
|
CG
|
A:PHE58
|
4.2
|
16.9
|
1.0
|
HH
|
A:TYR170
|
4.2
|
17.5
|
0.0
|
HG13
|
A:ILE14
|
4.3
|
17.1
|
1.0
|
F1
|
A:GF6703
|
4.3
|
47.3
|
0.4
|
HD12
|
A:ILE14
|
4.3
|
18.5
|
1.0
|
HG22
|
A:ILE14
|
4.3
|
18.1
|
1.0
|
OH
|
A:TYR170
|
4.3
|
17.5
|
1.0
|
C6
|
A:GF6703
|
4.3
|
39.4
|
0.4
|
N
|
A:ALA16
|
4.3
|
18.3
|
1.0
|
CA
|
A:ILE14
|
4.4
|
17.4
|
1.0
|
H42N
|
A:NDP701
|
4.4
|
21.3
|
1.0
|
H
|
A:ALA16
|
4.4
|
18.3
|
1.0
|
C3
|
A:GF6703
|
4.5
|
34.0
|
0.4
|
HB2
|
A:ALA16
|
4.5
|
17.8
|
1.0
|
N1
|
A:GF6703
|
4.5
|
38.9
|
0.6
|
CZ
|
A:PHE58
|
4.6
|
15.8
|
1.0
|
CB
|
A:CYS15
|
4.7
|
17.1
|
1.0
|
C4
|
A:GF6703
|
4.7
|
30.8
|
0.6
|
HA
|
A:ILE164
|
4.7
|
15.1
|
1.0
|
HG21
|
A:ILE14
|
4.8
|
18.1
|
1.0
|
HB
|
A:ILE164
|
4.8
|
14.9
|
1.0
|
CB
|
A:PHE58
|
4.8
|
18.6
|
1.0
|
HB3
|
A:CYS15
|
4.9
|
17.1
|
1.0
|
H4
|
A:GF6703
|
4.9
|
34.0
|
0.4
|
HA
|
A:ILE14
|
4.9
|
17.4
|
1.0
|
H2
|
A:GF6703
|
4.9
|
38.9
|
0.0
|
C7
|
A:GF6703
|
4.9
|
44.6
|
0.4
|
H41N
|
A:NDP701
|
4.9
|
21.3
|
1.0
|
HB3
|
A:ALA16
|
4.9
|
17.8
|
1.0
|
HB2
|
A:CYS15
|
4.9
|
17.1
|
1.0
|
C3
|
A:GF6703
|
4.9
|
34.2
|
0.6
|
|
Fluorine binding site 2 out
of 6 in 7ctz
Go back to
Fluorine Binding Sites List in 7ctz
Fluorine binding site 2 out
of 6 in the Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Fragment 148, Nadph, and Dump
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Fragment 148, Nadph, and Dump within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F703
b:47.3
occ:0.40
|
F1
|
A:GF6703
|
0.0
|
47.3
|
0.4
|
N1
|
A:GF6703
|
0.7
|
38.9
|
0.6
|
H1
|
A:GF6703
|
0.9
|
38.9
|
0.0
|
C7
|
A:GF6703
|
1.3
|
44.6
|
0.4
|
C1
|
A:GF6703
|
1.4
|
37.0
|
0.6
|
H2
|
A:GF6703
|
1.4
|
38.9
|
0.0
|
H7
|
A:GF6703
|
2.0
|
31.1
|
0.6
|
N2
|
A:GF6703
|
2.0
|
34.6
|
0.6
|
F2
|
A:GF6703
|
2.1
|
52.9
|
0.4
|
F3
|
A:GF6703
|
2.1
|
46.4
|
0.4
|
H42N
|
A:NDP701
|
2.3
|
21.3
|
1.0
|
C6
|
A:GF6703
|
2.3
|
39.4
|
0.4
|
O1
|
A:GF6703
|
2.4
|
31.2
|
0.6
|
H7
|
A:GF6703
|
2.4
|
35.0
|
0.4
|
C2
|
A:GF6703
|
2.5
|
33.1
|
0.6
|
C8
|
A:GF6703
|
2.5
|
31.1
|
0.6
|
C8
|
A:GF6703
|
2.7
|
35.0
|
0.4
|
H3
|
A:GF6703
|
2.8
|
34.6
|
0.6
|
H5N
|
A:NDP701
|
2.8
|
20.6
|
1.0
|
O
|
A:ILE164
|
2.9
|
16.8
|
1.0
|
C4N
|
A:NDP701
|
3.1
|
21.3
|
1.0
|
C5N
|
A:NDP701
|
3.2
|
20.6
|
1.0
|
HB
|
A:ILE164
|
3.3
|
14.9
|
1.0
|
H41N
|
A:NDP701
|
3.5
|
21.3
|
1.0
|
C5
|
A:GF6703
|
3.6
|
37.8
|
0.4
|
C3
|
A:GF6703
|
3.8
|
34.2
|
0.6
|
C6
|
A:GF6703
|
3.8
|
30.4
|
0.6
|
H6
|
A:GF6703
|
3.9
|
37.8
|
0.4
|
HD11
|
A:ILE164
|
3.9
|
15.4
|
1.0
|
C
|
A:ILE164
|
4.1
|
16.8
|
1.0
|
HG13
|
A:ILE164
|
4.1
|
15.4
|
1.0
|
C2
|
A:GF6703
|
4.1
|
31.8
|
0.4
|
CB
|
A:ILE164
|
4.1
|
14.9
|
1.0
|
HH
|
A:TYR170
|
4.2
|
17.5
|
0.0
|
HE1
|
A:PHE58
|
4.2
|
15.8
|
1.0
|
C3N
|
A:NDP701
|
4.2
|
20.4
|
1.0
|
HZ
|
A:PHE58
|
4.2
|
15.8
|
1.0
|
H4
|
A:GF6703
|
4.3
|
34.2
|
0.6
|
F1
|
A:GF6703
|
4.3
|
33.8
|
0.6
|
CE1
|
A:PHE58
|
4.3
|
15.8
|
1.0
|
C6N
|
A:NDP701
|
4.3
|
20.6
|
1.0
|
CZ
|
A:PHE58
|
4.3
|
15.8
|
1.0
|
CG1
|
A:ILE164
|
4.5
|
15.4
|
1.0
|
CA
|
A:ILE164
|
4.5
|
15.1
|
1.0
|
O7N
|
A:NDP701
|
4.5
|
18.5
|
1.0
|
HA
|
A:ILE164
|
4.6
|
15.1
|
1.0
|
C7
|
A:GF6703
|
4.6
|
32.5
|
0.6
|
CD1
|
A:ILE164
|
4.7
|
15.4
|
1.0
|
O
|
A:HOH812
|
4.7
|
21.2
|
1.0
|
OH
|
A:TYR170
|
4.7
|
17.5
|
1.0
|
C4
|
A:GF6703
|
4.7
|
35.7
|
0.4
|
H6N
|
A:NDP701
|
4.8
|
20.6
|
1.0
|
C7N
|
A:NDP701
|
4.8
|
19.7
|
1.0
|
O1
|
A:GF6703
|
4.8
|
28.0
|
0.4
|
C4
|
A:GF6703
|
4.8
|
30.8
|
0.6
|
C5
|
A:GF6703
|
4.8
|
29.6
|
0.6
|
C3
|
A:GF6703
|
4.9
|
34.0
|
0.4
|
HB3
|
A:SER108
|
4.9
|
20.7
|
1.0
|
HA3
|
A:GLY165
|
5.0
|
18.6
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 7ctz
Go back to
Fluorine Binding Sites List in 7ctz
Fluorine binding site 3 out
of 6 in the Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Fragment 148, Nadph, and Dump
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Fragment 148, Nadph, and Dump within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F703
b:36.5
occ:0.60
|
F2
|
A:GF6703
|
0.0
|
36.5
|
0.6
|
C7
|
A:GF6703
|
1.3
|
32.5
|
0.6
|
C1
|
A:GF6703
|
1.7
|
27.7
|
0.4
|
O1
|
A:GF6703
|
1.7
|
28.0
|
0.4
|
N2
|
A:GF6703
|
2.0
|
28.9
|
0.4
|
F3
|
A:GF6703
|
2.1
|
29.1
|
0.6
|
F1
|
A:GF6703
|
2.1
|
33.8
|
0.6
|
HA
|
A:CYS15
|
2.2
|
16.3
|
1.0
|
H3
|
A:GF6703
|
2.2
|
28.9
|
0.4
|
C6
|
A:GF6703
|
2.3
|
30.4
|
0.6
|
C
|
A:CYS15
|
2.3
|
17.0
|
1.0
|
N
|
A:ALA16
|
2.5
|
18.3
|
1.0
|
HB2
|
A:ALA16
|
2.6
|
17.8
|
1.0
|
N1
|
A:GF6703
|
2.7
|
24.4
|
0.4
|
CA
|
A:CYS15
|
2.7
|
16.3
|
1.0
|
H
|
A:ALA16
|
2.7
|
18.3
|
1.0
|
O7N
|
A:NDP701
|
2.7
|
18.5
|
1.0
|
O
|
A:CYS15
|
2.8
|
15.6
|
1.0
|
H7
|
A:GF6703
|
2.9
|
35.0
|
0.4
|
HB3
|
A:ALA16
|
2.9
|
17.8
|
1.0
|
C2
|
A:GF6703
|
3.0
|
31.8
|
0.4
|
CB
|
A:ALA16
|
3.1
|
17.8
|
1.0
|
H2
|
A:GF6703
|
3.1
|
24.4
|
0.0
|
C5
|
A:GF6703
|
3.1
|
29.6
|
0.6
|
C8
|
A:GF6703
|
3.1
|
31.1
|
0.6
|
H7
|
A:GF6703
|
3.1
|
31.1
|
0.6
|
H6
|
A:GF6703
|
3.1
|
29.6
|
0.6
|
H1
|
A:GF6703
|
3.2
|
24.4
|
0.0
|
C8
|
A:GF6703
|
3.3
|
35.0
|
0.4
|
CA
|
A:ALA16
|
3.3
|
17.8
|
1.0
|
N
|
A:CYS15
|
3.5
|
16.6
|
1.0
|
C7N
|
A:NDP701
|
3.8
|
19.7
|
1.0
|
HA
|
A:ALA16
|
3.8
|
17.8
|
1.0
|
H
|
A:CYS15
|
3.9
|
16.6
|
1.0
|
HG12
|
A:ILE14
|
3.9
|
17.1
|
1.0
|
CB
|
A:CYS15
|
4.0
|
17.1
|
1.0
|
HB2
|
A:CYS15
|
4.0
|
17.1
|
1.0
|
HB1
|
A:ALA16
|
4.0
|
17.8
|
1.0
|
H72N
|
A:NDP701
|
4.2
|
19.6
|
0.0
|
C
|
A:ILE14
|
4.2
|
17.5
|
1.0
|
C4
|
A:GF6703
|
4.3
|
30.8
|
0.6
|
C3
|
A:GF6703
|
4.3
|
34.0
|
0.4
|
H42N
|
A:NDP701
|
4.3
|
21.3
|
1.0
|
C2
|
A:GF6703
|
4.3
|
33.1
|
0.6
|
HD1
|
A:PHE58
|
4.4
|
15.7
|
1.0
|
O
|
A:ILE14
|
4.4
|
17.8
|
1.0
|
N7N
|
A:NDP701
|
4.5
|
19.6
|
1.0
|
C
|
A:ALA16
|
4.5
|
16.6
|
1.0
|
OD2
|
A:ASP54
|
4.5
|
21.2
|
1.0
|
HB
|
A:THR185
|
4.5
|
17.5
|
1.0
|
HB3
|
A:CYS15
|
4.5
|
17.1
|
1.0
|
O
|
A:ALA16
|
4.5
|
16.4
|
1.0
|
H4
|
A:GF6703
|
4.6
|
34.0
|
0.4
|
OH
|
A:TYR170
|
4.6
|
17.5
|
1.0
|
C6
|
A:GF6703
|
4.7
|
39.4
|
0.4
|
H1
|
A:GF6703
|
4.7
|
38.9
|
0.0
|
OD1
|
A:ASP54
|
4.8
|
17.4
|
1.0
|
H41N
|
A:NDP701
|
4.8
|
21.3
|
1.0
|
HG1
|
A:THR185
|
4.8
|
17.8
|
0.0
|
C3
|
A:GF6703
|
4.8
|
34.2
|
0.6
|
C3N
|
A:NDP701
|
4.8
|
20.4
|
1.0
|
C4N
|
A:NDP701
|
4.8
|
21.3
|
1.0
|
HH
|
A:TYR170
|
4.9
|
17.5
|
0.0
|
CG1
|
A:ILE14
|
4.9
|
17.1
|
1.0
|
CD1
|
A:PHE58
|
5.0
|
15.7
|
1.0
|
H5
|
A:GF6703
|
5.0
|
30.8
|
0.6
|
|
Fluorine binding site 4 out
of 6 in 7ctz
Go back to
Fluorine Binding Sites List in 7ctz
Fluorine binding site 4 out
of 6 in the Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Fragment 148, Nadph, and Dump
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Fragment 148, Nadph, and Dump within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F703
b:52.9
occ:0.40
|
F2
|
A:GF6703
|
0.0
|
52.9
|
0.4
|
C1
|
A:GF6703
|
1.1
|
37.0
|
0.6
|
C7
|
A:GF6703
|
1.3
|
44.6
|
0.4
|
O1
|
A:GF6703
|
1.6
|
31.2
|
0.6
|
N1
|
A:GF6703
|
1.8
|
38.9
|
0.6
|
N2
|
A:GF6703
|
1.9
|
34.6
|
0.6
|
F3
|
A:GF6703
|
2.1
|
46.4
|
0.4
|
F1
|
A:GF6703
|
2.1
|
47.3
|
0.4
|
H2
|
A:GF6703
|
2.2
|
38.9
|
0.0
|
H1
|
A:GF6703
|
2.3
|
38.9
|
0.0
|
H3
|
A:GF6703
|
2.3
|
34.6
|
0.6
|
C6
|
A:GF6703
|
2.3
|
39.4
|
0.4
|
H6
|
A:GF6703
|
2.6
|
37.8
|
0.4
|
C5
|
A:GF6703
|
2.8
|
37.8
|
0.4
|
C2
|
A:GF6703
|
2.8
|
33.1
|
0.6
|
O
|
A:HOH823
|
3.4
|
21.0
|
1.0
|
C8
|
A:GF6703
|
3.5
|
35.0
|
0.4
|
C8
|
A:GF6703
|
3.6
|
31.1
|
0.6
|
H7
|
A:GF6703
|
3.6
|
31.1
|
0.6
|
HD11
|
A:ILE164
|
3.6
|
15.4
|
1.0
|
C3
|
A:GF6703
|
3.7
|
34.2
|
0.6
|
H4
|
A:GF6703
|
3.7
|
34.2
|
0.6
|
HD12
|
A:ILE112
|
3.8
|
32.7
|
1.0
|
H7
|
A:GF6703
|
3.8
|
35.0
|
0.4
|
H42N
|
A:NDP701
|
4.1
|
21.3
|
1.0
|
O
|
A:HOH812
|
4.1
|
21.2
|
1.0
|
HD13
|
A:ILE112
|
4.1
|
32.7
|
1.0
|
C4
|
A:GF6703
|
4.1
|
35.7
|
0.4
|
H5N
|
A:NDP701
|
4.2
|
20.6
|
1.0
|
HZ
|
A:PHE58
|
4.2
|
15.8
|
1.0
|
HG12
|
A:ILE112
|
4.3
|
31.1
|
1.0
|
HB
|
A:ILE164
|
4.3
|
14.9
|
1.0
|
CZ
|
A:PHE58
|
4.3
|
15.8
|
1.0
|
CD1
|
A:ILE112
|
4.4
|
32.7
|
1.0
|
HD12
|
A:LEU119
|
4.4
|
24.4
|
1.0
|
CE2
|
A:PHE58
|
4.5
|
15.6
|
1.0
|
CD1
|
A:ILE164
|
4.5
|
15.4
|
1.0
|
HE2
|
A:PHE58
|
4.6
|
15.6
|
1.0
|
C5N
|
A:NDP701
|
4.6
|
20.6
|
1.0
|
O
|
A:ILE164
|
4.7
|
16.8
|
1.0
|
HG13
|
A:ILE164
|
4.7
|
15.4
|
1.0
|
C2
|
A:GF6703
|
4.7
|
31.8
|
0.4
|
H5
|
A:GF6703
|
4.7
|
35.7
|
0.4
|
C6
|
A:GF6703
|
4.8
|
30.4
|
0.6
|
HD12
|
A:ILE164
|
4.9
|
15.4
|
1.0
|
C4N
|
A:NDP701
|
4.9
|
21.3
|
1.0
|
CE1
|
A:PHE58
|
4.9
|
15.8
|
1.0
|
CG1
|
A:ILE112
|
4.9
|
31.1
|
1.0
|
C4
|
A:GF6703
|
4.9
|
30.8
|
0.6
|
C3
|
A:GF6703
|
4.9
|
34.0
|
0.4
|
HB3
|
A:SER108
|
4.9
|
20.7
|
1.0
|
CG1
|
A:ILE164
|
5.0
|
15.4
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 7ctz
Go back to
Fluorine Binding Sites List in 7ctz
Fluorine binding site 5 out
of 6 in the Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Fragment 148, Nadph, and Dump
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Fragment 148, Nadph, and Dump within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F703
b:29.1
occ:0.60
|
F3
|
A:GF6703
|
0.0
|
29.1
|
0.6
|
C1
|
A:GF6703
|
0.5
|
27.7
|
0.4
|
N1
|
A:GF6703
|
0.9
|
24.4
|
0.4
|
C7
|
A:GF6703
|
1.4
|
32.5
|
0.6
|
H2
|
A:GF6703
|
1.4
|
24.4
|
0.0
|
O1
|
A:GF6703
|
1.5
|
28.0
|
0.4
|
H1
|
A:GF6703
|
1.6
|
24.4
|
0.0
|
N2
|
A:GF6703
|
1.8
|
28.9
|
0.4
|
F2
|
A:GF6703
|
2.1
|
36.5
|
0.6
|
F1
|
A:GF6703
|
2.2
|
33.8
|
0.6
|
H3
|
A:GF6703
|
2.3
|
28.9
|
0.4
|
C6
|
A:GF6703
|
2.4
|
30.4
|
0.6
|
H6
|
A:GF6703
|
2.5
|
29.6
|
0.6
|
C5
|
A:GF6703
|
2.8
|
29.6
|
0.6
|
C2
|
A:GF6703
|
2.9
|
31.8
|
0.4
|
HD1
|
A:PHE58
|
3.0
|
15.7
|
1.0
|
HB2
|
A:ALA16
|
3.1
|
17.8
|
1.0
|
HG12
|
A:ILE14
|
3.2
|
17.1
|
1.0
|
HB2
|
A:PHE58
|
3.2
|
18.6
|
1.0
|
O
|
A:CYS15
|
3.3
|
15.6
|
1.0
|
OD1
|
A:ASP54
|
3.4
|
17.4
|
1.0
|
C
|
A:CYS15
|
3.6
|
17.0
|
1.0
|
H7
|
A:GF6703
|
3.6
|
35.0
|
0.4
|
C8
|
A:GF6703
|
3.6
|
31.1
|
0.6
|
C8
|
A:GF6703
|
3.7
|
35.0
|
0.4
|
CD1
|
A:PHE58
|
3.7
|
15.7
|
1.0
|
HG1
|
A:THR185
|
3.7
|
17.8
|
0.0
|
OD2
|
A:ASP54
|
3.8
|
21.2
|
1.0
|
HA
|
A:CYS15
|
3.8
|
16.3
|
1.0
|
C3
|
A:GF6703
|
3.8
|
34.0
|
0.4
|
H4
|
A:GF6703
|
3.8
|
34.0
|
0.4
|
HD12
|
A:ILE14
|
3.9
|
18.5
|
1.0
|
H7
|
A:GF6703
|
3.9
|
31.1
|
0.6
|
CG
|
A:ASP54
|
3.9
|
20.1
|
1.0
|
CB
|
A:ALA16
|
4.0
|
17.8
|
1.0
|
CG1
|
A:ILE14
|
4.1
|
17.1
|
1.0
|
CB
|
A:PHE58
|
4.1
|
18.6
|
1.0
|
HB3
|
A:ALA16
|
4.1
|
17.8
|
1.0
|
CA
|
A:CYS15
|
4.1
|
16.3
|
1.0
|
N
|
A:ALA16
|
4.1
|
18.3
|
1.0
|
C4
|
A:GF6703
|
4.2
|
30.8
|
0.6
|
N
|
A:CYS15
|
4.2
|
16.6
|
1.0
|
CG
|
A:PHE58
|
4.3
|
16.9
|
1.0
|
H
|
A:CYS15
|
4.3
|
16.6
|
1.0
|
OG1
|
A:THR185
|
4.3
|
17.8
|
1.0
|
HD13
|
A:ILE14
|
4.3
|
18.5
|
1.0
|
CD1
|
A:ILE14
|
4.3
|
18.5
|
1.0
|
HG13
|
A:ILE14
|
4.4
|
17.1
|
1.0
|
HD2
|
A:TYR57
|
4.4
|
17.9
|
1.0
|
HB
|
A:THR185
|
4.4
|
17.5
|
1.0
|
HA
|
A:PHE58
|
4.5
|
19.6
|
1.0
|
CA
|
A:ALA16
|
4.6
|
17.8
|
1.0
|
CE1
|
A:PHE58
|
4.6
|
15.8
|
1.0
|
H
|
A:ALA16
|
4.6
|
18.3
|
1.0
|
HE1
|
A:PHE58
|
4.6
|
15.8
|
1.0
|
HB1
|
A:ALA16
|
4.7
|
17.8
|
1.0
|
HB3
|
A:PHE58
|
4.7
|
18.6
|
1.0
|
H5
|
A:GF6703
|
4.7
|
30.8
|
0.6
|
O7N
|
A:NDP701
|
4.7
|
18.5
|
1.0
|
O
|
A:ASP54
|
4.7
|
18.6
|
1.0
|
HA
|
A:ALA16
|
4.8
|
17.8
|
1.0
|
C2
|
A:GF6703
|
4.8
|
33.1
|
0.6
|
C
|
A:ILE14
|
4.8
|
17.5
|
1.0
|
HG23
|
A:ILE14
|
4.9
|
18.1
|
1.0
|
CA
|
A:PHE58
|
4.9
|
19.6
|
1.0
|
CB
|
A:THR185
|
4.9
|
17.5
|
1.0
|
C6
|
A:GF6703
|
5.0
|
39.4
|
0.4
|
C3
|
A:GF6703
|
5.0
|
34.2
|
0.6
|
|
Fluorine binding site 6 out
of 6 in 7ctz
Go back to
Fluorine Binding Sites List in 7ctz
Fluorine binding site 6 out
of 6 in the Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Fragment 148, Nadph, and Dump
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Fragment 148, Nadph, and Dump within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F703
b:46.4
occ:0.40
|
F3
|
A:GF6703
|
0.0
|
46.4
|
0.4
|
H3
|
A:GF6703
|
1.0
|
34.6
|
0.6
|
N2
|
A:GF6703
|
1.0
|
34.6
|
0.6
|
C1
|
A:GF6703
|
1.3
|
37.0
|
0.6
|
C7
|
A:GF6703
|
1.3
|
44.6
|
0.4
|
O1
|
A:GF6703
|
1.8
|
31.2
|
0.6
|
F2
|
A:GF6703
|
2.1
|
52.9
|
0.4
|
F1
|
A:GF6703
|
2.1
|
47.3
|
0.4
|
C2
|
A:GF6703
|
2.3
|
33.1
|
0.6
|
C6
|
A:GF6703
|
2.3
|
39.4
|
0.4
|
N1
|
A:GF6703
|
2.5
|
38.9
|
0.6
|
O
|
A:HOH812
|
2.6
|
21.2
|
1.0
|
H42N
|
A:NDP701
|
2.7
|
21.3
|
1.0
|
H1
|
A:GF6703
|
2.8
|
38.9
|
0.0
|
C5N
|
A:NDP701
|
3.1
|
20.6
|
1.0
|
H5N
|
A:NDP701
|
3.1
|
20.6
|
1.0
|
H6
|
A:GF6703
|
3.1
|
37.8
|
0.4
|
C5
|
A:GF6703
|
3.1
|
37.8
|
0.4
|
H2
|
A:GF6703
|
3.1
|
38.9
|
0.0
|
H4
|
A:GF6703
|
3.2
|
34.2
|
0.6
|
C3
|
A:GF6703
|
3.3
|
34.2
|
0.6
|
C8
|
A:GF6703
|
3.3
|
35.0
|
0.4
|
C8
|
A:GF6703
|
3.3
|
31.1
|
0.6
|
H7
|
A:GF6703
|
3.3
|
31.1
|
0.6
|
C4N
|
A:NDP701
|
3.3
|
21.3
|
1.0
|
H7
|
A:GF6703
|
3.4
|
35.0
|
0.4
|
C6N
|
A:NDP701
|
3.6
|
20.6
|
1.0
|
HD22
|
A:LEU46
|
3.8
|
24.6
|
1.0
|
C3N
|
A:NDP701
|
3.9
|
20.4
|
1.0
|
H6N
|
A:NDP701
|
3.9
|
20.6
|
1.0
|
HO2N
|
A:NDP701
|
4.0
|
27.8
|
0.0
|
H41N
|
A:NDP701
|
4.1
|
21.3
|
1.0
|
N1N
|
A:NDP701
|
4.2
|
22.1
|
1.0
|
C2N
|
A:NDP701
|
4.3
|
21.7
|
1.0
|
C4
|
A:GF6703
|
4.3
|
35.7
|
0.4
|
O
|
A:HOH823
|
4.5
|
21.0
|
1.0
|
C2
|
A:GF6703
|
4.5
|
31.8
|
0.4
|
HD12
|
A:LEU46
|
4.5
|
21.3
|
1.0
|
O
|
A:ILE164
|
4.5
|
16.8
|
1.0
|
HB3
|
A:SER108
|
4.5
|
20.7
|
1.0
|
C4
|
A:GF6703
|
4.6
|
30.8
|
0.6
|
C6
|
A:GF6703
|
4.6
|
30.4
|
0.6
|
C7N
|
A:NDP701
|
4.7
|
19.7
|
1.0
|
CD2
|
A:LEU46
|
4.7
|
24.6
|
1.0
|
HG
|
A:SER111
|
4.9
|
30.4
|
0.0
|
O2D
|
A:NDP701
|
4.9
|
27.8
|
1.0
|
C3
|
A:GF6703
|
4.9
|
34.0
|
0.4
|
HG
|
A:LEU46
|
4.9
|
23.7
|
1.0
|
H2D
|
A:NDP701
|
5.0
|
24.9
|
1.0
|
HG12
|
A:ILE112
|
5.0
|
31.1
|
1.0
|
O7N
|
A:NDP701
|
5.0
|
18.5
|
1.0
|
|
Reference:
M.Hoarau,
J.Vanichtanankul,
N.Srimongkolpithak,
D.Vitsupakorn,
Y.Yuthavong,
S.Kamchonwongpaisan.
Discovery of New Non-Pyrimidine Scaffolds As Plasmodium Falciparum Dhfr Inhibitors By Fragment-Based Screening. J Enzyme Inhib Med Chem V. 36 198 2021.
ISSN: ESSN 1475-6374
PubMed: 33530764
DOI: 10.1080/14756366.2020.1854244
Page generated: Fri Aug 2 06:16:09 2024
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