Magnesium in PDB 5jwa: The Structure of Malaria PFNDH2
Enzymatic activity of The Structure of Malaria PFNDH2
All present enzymatic activity of The Structure of Malaria PFNDH2:
1.6.99.3;
Protein crystallography data
The structure of The Structure of Malaria PFNDH2, PDB code: 5jwa
was solved by
Y.Yu,
Y.Q.Yang,
X.L.Li,
J.Yu,
J.P.Ge,
J.Li,
Y.Rao,
M.J.Yang,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
45.18 /
2.16
|
|
Space group
|
I 41
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
191.670,
191.670,
91.388,
90.00,
90.00,
90.00
|
|
R / Rfree (%)
|
18.8 /
22.8
|
Magnesium Binding Sites:
The binding sites of Magnesium atom in the The Structure of Malaria PFNDH2
(pdb code 5jwa). This binding sites where shown within
5.0 Angstroms radius around Magnesium atom.
In total 8 binding sites of Magnesium where determined in the
The Structure of Malaria PFNDH2, PDB code: 5jwa:
Jump to Magnesium binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Magnesium binding site 1 out
of 8 in 5jwa
Go back to
Magnesium Binding Sites List in 5jwa
Magnesium binding site 1 out
of 8 in the The Structure of Malaria PFNDH2
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 1 of The Structure of Malaria PFNDH2 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg602
b:39.3
occ:1.00
|
O2P
|
A:FAD601
|
2.7
|
30.6
|
1.0
|
|
O
|
A:ILE352
|
2.7
|
33.8
|
1.0
|
|
N
|
A:GLY149
|
2.8
|
29.4
|
1.0
|
|
N
|
A:CYS355
|
3.1
|
30.4
|
1.0
|
|
CA
|
A:GLY149
|
3.3
|
32.1
|
1.0
|
|
SG
|
A:CYS355
|
3.3
|
35.6
|
1.0
|
|
N
|
A:ASP354
|
3.3
|
30.5
|
1.0
|
|
C
|
A:ALA147
|
3.4
|
28.8
|
1.0
|
|
N
|
A:VAL148
|
3.4
|
28.5
|
1.0
|
|
CB
|
A:CYS355
|
3.4
|
29.7
|
1.0
|
|
CA
|
A:ALA147
|
3.5
|
30.0
|
1.0
|
|
C
|
A:GLY353
|
3.6
|
30.9
|
1.0
|
|
CA
|
A:GLY353
|
3.8
|
29.7
|
1.0
|
|
CA
|
A:CYS355
|
3.8
|
34.0
|
1.0
|
|
C
|
A:ILE352
|
3.9
|
32.3
|
1.0
|
|
P
|
A:FAD601
|
3.9
|
25.6
|
1.0
|
|
O
|
A:ALA147
|
3.9
|
29.1
|
1.0
|
|
C
|
A:VAL148
|
3.9
|
29.8
|
1.0
|
|
C
|
A:ASP354
|
4.0
|
32.8
|
1.0
|
|
CA
|
A:ASP354
|
4.1
|
28.5
|
1.0
|
|
CA
|
A:VAL148
|
4.3
|
29.5
|
1.0
|
|
C
|
A:GLY149
|
4.3
|
33.0
|
1.0
|
|
O1P
|
A:FAD601
|
4.3
|
26.5
|
1.0
|
|
N
|
A:GLY353
|
4.3
|
30.5
|
1.0
|
|
O
|
A:GLY353
|
4.3
|
32.0
|
1.0
|
|
CB
|
A:ALA147
|
4.3
|
25.1
|
1.0
|
|
O3P
|
A:FAD601
|
4.3
|
29.0
|
1.0
|
|
O
|
A:GLY149
|
4.4
|
30.4
|
1.0
|
|
CB
|
A:ASP354
|
4.5
|
30.7
|
1.0
|
|
N
|
A:ALA147
|
4.6
|
30.5
|
1.0
|
|
O
|
A:ILE146
|
4.7
|
30.6
|
1.0
|
|
C
|
A:CYS355
|
4.9
|
34.3
|
1.0
|
|
Magnesium binding site 2 out
of 8 in 5jwa
Go back to
Magnesium Binding Sites List in 5jwa
Magnesium binding site 2 out
of 8 in the The Structure of Malaria PFNDH2
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 2 of The Structure of Malaria PFNDH2 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg603
b:33.7
occ:1.00
|
O1P
|
A:FAD601
|
2.7
|
26.5
|
1.0
|
|
O
|
A:ALA147
|
2.7
|
29.1
|
1.0
|
|
N
|
A:GLY49
|
2.8
|
31.0
|
1.0
|
|
N
|
A:GLY52
|
2.9
|
26.4
|
1.0
|
|
CA
|
A:GLY49
|
3.2
|
28.2
|
1.0
|
|
C
|
A:GLY49
|
3.3
|
29.8
|
1.0
|
|
O5B
|
A:FAD601
|
3.3
|
33.0
|
1.0
|
|
CB
|
A:ALA147
|
3.6
|
25.1
|
1.0
|
|
O
|
A:GLY49
|
3.6
|
25.6
|
1.0
|
|
CA
|
A:GLY52
|
3.6
|
26.0
|
1.0
|
|
N
|
A:GLY51
|
3.7
|
27.6
|
1.0
|
|
C
|
A:GLY47
|
3.7
|
30.4
|
1.0
|
|
C5B
|
A:FAD601
|
3.7
|
26.0
|
1.0
|
|
C4B
|
A:FAD601
|
3.7
|
31.0
|
1.0
|
|
C
|
A:ALA147
|
3.8
|
28.8
|
1.0
|
|
C
|
A:GLY51
|
3.9
|
26.4
|
1.0
|
|
N
|
A:TRP50
|
3.9
|
24.9
|
1.0
|
|
O
|
A:GLY47
|
3.9
|
28.6
|
1.0
|
|
P
|
A:FAD601
|
4.0
|
25.6
|
1.0
|
|
N
|
A:SER48
|
4.0
|
30.4
|
1.0
|
|
C
|
A:SER48
|
4.0
|
30.7
|
1.0
|
|
CA
|
A:GLY51
|
4.0
|
28.6
|
1.0
|
|
CA
|
A:GLY47
|
4.0
|
29.5
|
1.0
|
|
O3P
|
A:FAD601
|
4.3
|
29.0
|
1.0
|
|
CA
|
A:ALA147
|
4.3
|
30.0
|
1.0
|
|
PA
|
A:FAD601
|
4.4
|
27.2
|
1.0
|
|
CA
|
A:SER48
|
4.4
|
28.3
|
1.0
|
|
O4B
|
A:FAD601
|
4.4
|
30.9
|
1.0
|
|
C
|
A:TRP50
|
4.5
|
25.3
|
1.0
|
|
O2A
|
A:FAD601
|
4.6
|
27.5
|
1.0
|
|
O
|
A:LEU46
|
4.6
|
30.5
|
1.0
|
|
N
|
A:PHE53
|
4.6
|
27.0
|
1.0
|
|
C
|
A:GLY52
|
4.7
|
27.6
|
1.0
|
|
O2P
|
A:FAD601
|
4.8
|
30.6
|
1.0
|
|
CA
|
A:TRP50
|
4.8
|
27.2
|
1.0
|
|
C3B
|
A:FAD601
|
4.9
|
32.9
|
1.0
|
|
N
|
A:VAL148
|
5.0
|
28.5
|
1.0
|
|
Magnesium binding site 3 out
of 8 in 5jwa
Go back to
Magnesium Binding Sites List in 5jwa
Magnesium binding site 3 out
of 8 in the The Structure of Malaria PFNDH2
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 3 of The Structure of Malaria PFNDH2 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg604
b:38.4
occ:1.00
|
O
|
A:HOH772
|
2.5
|
39.9
|
1.0
|
|
O
|
A:THR76
|
2.9
|
28.3
|
1.0
|
|
NH2
|
A:ARG72
|
2.9
|
30.2
|
1.0
|
|
O2A
|
A:FAD601
|
2.9
|
27.5
|
1.0
|
|
CA
|
A:GLY49
|
3.3
|
28.2
|
1.0
|
|
N
|
A:THR76
|
3.6
|
27.0
|
1.0
|
|
NH1
|
A:ARG72
|
3.7
|
31.9
|
1.0
|
|
CZ
|
A:ARG72
|
3.7
|
32.2
|
1.0
|
|
CB
|
A:THR76
|
3.8
|
29.3
|
1.0
|
|
N
|
A:TRP50
|
3.8
|
24.9
|
1.0
|
|
C
|
A:THR76
|
3.8
|
29.3
|
1.0
|
|
CG2
|
A:THR78
|
3.9
|
29.1
|
1.0
|
|
CA
|
A:THR76
|
3.9
|
28.2
|
1.0
|
|
C
|
A:GLY49
|
3.9
|
29.8
|
1.0
|
|
CD1
|
A:PHE75
|
4.0
|
30.0
|
1.0
|
|
CD1
|
A:TRP50
|
4.0
|
23.6
|
1.0
|
|
CE1
|
A:PHE75
|
4.0
|
26.3
|
1.0
|
|
PA
|
A:FAD601
|
4.0
|
27.2
|
1.0
|
|
O5B
|
A:FAD601
|
4.3
|
33.0
|
1.0
|
|
O4'
|
A:FAD601
|
4.5
|
28.8
|
1.0
|
|
NE1
|
A:TRP50
|
4.5
|
24.3
|
1.0
|
|
O1A
|
A:FAD601
|
4.5
|
30.7
|
1.0
|
|
OG1
|
A:THR76
|
4.5
|
31.4
|
1.0
|
|
N
|
A:GLY49
|
4.5
|
31.0
|
1.0
|
|
O
|
A:SER48
|
4.6
|
28.9
|
1.0
|
|
C
|
A:PHE75
|
4.8
|
30.6
|
1.0
|
|
CG
|
A:TRP50
|
4.8
|
23.6
|
1.0
|
|
CG2
|
A:THR76
|
4.8
|
26.2
|
1.0
|
|
CA
|
A:TRP50
|
4.9
|
27.2
|
1.0
|
|
CG
|
A:PHE75
|
4.9
|
28.3
|
1.0
|
|
O
|
A:GLY49
|
5.0
|
25.6
|
1.0
|
|
CZ
|
A:PHE75
|
5.0
|
26.9
|
1.0
|
|
Magnesium binding site 4 out
of 8 in 5jwa
Go back to
Magnesium Binding Sites List in 5jwa
Magnesium binding site 4 out
of 8 in the The Structure of Malaria PFNDH2
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 4 of The Structure of Malaria PFNDH2 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg605
b:45.0
occ:1.00
|
O1A
|
A:FAD601
|
2.7
|
30.7
|
1.0
|
|
N
|
A:ALA150
|
2.9
|
32.5
|
1.0
|
|
OD2
|
A:ASP354
|
3.3
|
39.3
|
1.0
|
|
O3P
|
A:FAD601
|
3.3
|
29.0
|
1.0
|
|
O
|
A:HOH811
|
3.4
|
39.1
|
1.0
|
|
CA
|
A:GLY149
|
3.4
|
32.1
|
1.0
|
|
NZ
|
A:LYS168
|
3.4
|
47.2
|
1.0
|
|
O
|
A:ALA150
|
3.6
|
38.3
|
1.0
|
|
C
|
A:GLY149
|
3.6
|
33.0
|
1.0
|
|
PA
|
A:FAD601
|
3.6
|
27.2
|
1.0
|
|
CA
|
A:ALA150
|
3.8
|
38.3
|
1.0
|
|
CE
|
A:LYS168
|
3.9
|
46.8
|
1.0
|
|
CB
|
A:ASP354
|
4.0
|
30.7
|
1.0
|
|
CG
|
A:ASP354
|
4.0
|
32.7
|
1.0
|
|
C
|
A:ALA150
|
4.1
|
39.5
|
1.0
|
|
CB
|
A:ALA150
|
4.1
|
35.2
|
1.0
|
|
O
|
A:HOH806
|
4.2
|
43.1
|
1.0
|
|
O4'
|
A:FAD601
|
4.3
|
28.8
|
1.0
|
|
O
|
A:HOH844
|
4.3
|
45.7
|
1.0
|
|
O
|
A:HOH730
|
4.3
|
36.6
|
1.0
|
|
O
|
A:HOH792
|
4.4
|
41.4
|
1.0
|
|
C5'
|
A:FAD601
|
4.5
|
25.8
|
1.0
|
|
P
|
A:FAD601
|
4.6
|
25.6
|
1.0
|
|
O2A
|
A:FAD601
|
4.6
|
27.5
|
1.0
|
|
O5B
|
A:FAD601
|
4.7
|
33.0
|
1.0
|
|
N
|
A:GLY149
|
4.8
|
29.4
|
1.0
|
|
O2P
|
A:FAD601
|
4.8
|
30.6
|
1.0
|
|
C5B
|
A:FAD601
|
4.8
|
26.0
|
1.0
|
|
C4'
|
A:FAD601
|
4.8
|
28.6
|
1.0
|
|
O
|
A:GLY149
|
4.8
|
30.4
|
1.0
|
|
O5'
|
A:FAD601
|
4.9
|
27.6
|
1.0
|
|
C3'
|
A:FAD601
|
4.9
|
29.0
|
1.0
|
|
Magnesium binding site 5 out
of 8 in 5jwa
Go back to
Magnesium Binding Sites List in 5jwa
Magnesium binding site 5 out
of 8 in the The Structure of Malaria PFNDH2
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 5 of The Structure of Malaria PFNDH2 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Mg602
b:37.2
occ:1.00
|
O2P
|
H:FAD601
|
2.7
|
30.8
|
1.0
|
|
O
|
H:ILE352
|
2.7
|
34.4
|
1.0
|
|
N
|
H:GLY149
|
2.8
|
30.9
|
1.0
|
|
N
|
H:CYS355
|
3.0
|
31.6
|
1.0
|
|
N
|
H:ASP354
|
3.2
|
29.5
|
1.0
|
|
CA
|
H:GLY149
|
3.2
|
30.4
|
1.0
|
|
SG
|
H:CYS355
|
3.3
|
36.4
|
1.0
|
|
CB
|
H:CYS355
|
3.4
|
32.5
|
1.0
|
|
C
|
H:ALA147
|
3.5
|
30.0
|
1.0
|
|
N
|
H:VAL148
|
3.5
|
28.2
|
1.0
|
|
C
|
H:GLY353
|
3.5
|
29.1
|
1.0
|
|
CA
|
H:ALA147
|
3.6
|
30.6
|
1.0
|
|
CA
|
H:GLY353
|
3.7
|
29.6
|
1.0
|
|
CA
|
H:CYS355
|
3.8
|
34.2
|
1.0
|
|
C
|
H:ILE352
|
3.8
|
32.9
|
1.0
|
|
P
|
H:FAD601
|
3.9
|
24.8
|
1.0
|
|
C
|
H:ASP354
|
3.9
|
31.6
|
1.0
|
|
C
|
H:VAL148
|
4.0
|
29.3
|
1.0
|
|
CA
|
H:ASP354
|
4.0
|
29.6
|
1.0
|
|
O
|
H:ALA147
|
4.0
|
28.9
|
1.0
|
|
C
|
H:GLY149
|
4.2
|
32.7
|
1.0
|
|
N
|
H:GLY353
|
4.3
|
30.8
|
1.0
|
|
O
|
H:GLY353
|
4.3
|
31.6
|
1.0
|
|
O
|
H:GLY149
|
4.3
|
29.4
|
1.0
|
|
O1P
|
H:FAD601
|
4.3
|
26.2
|
1.0
|
|
CA
|
H:VAL148
|
4.3
|
29.9
|
1.0
|
|
O3P
|
H:FAD601
|
4.4
|
29.1
|
1.0
|
|
CB
|
H:ALA147
|
4.5
|
28.5
|
1.0
|
|
CB
|
H:ASP354
|
4.5
|
28.6
|
1.0
|
|
O
|
H:ILE146
|
4.7
|
31.7
|
1.0
|
|
N
|
H:ALA147
|
4.7
|
28.7
|
1.0
|
|
C
|
H:CYS355
|
4.9
|
36.3
|
1.0
|
|
Magnesium binding site 6 out
of 8 in 5jwa
Go back to
Magnesium Binding Sites List in 5jwa
Magnesium binding site 6 out
of 8 in the The Structure of Malaria PFNDH2
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 6 of The Structure of Malaria PFNDH2 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Mg603
b:34.4
occ:1.00
|
O
|
H:ALA147
|
2.7
|
28.9
|
1.0
|
|
O1P
|
H:FAD601
|
2.7
|
26.2
|
1.0
|
|
N
|
H:GLY49
|
2.8
|
28.1
|
1.0
|
|
N
|
H:GLY52
|
2.8
|
27.0
|
1.0
|
|
CA
|
H:GLY49
|
3.1
|
27.7
|
1.0
|
|
C
|
H:GLY49
|
3.3
|
27.3
|
1.0
|
|
O5B
|
H:FAD601
|
3.4
|
34.2
|
1.0
|
|
CB
|
H:ALA147
|
3.5
|
28.5
|
1.0
|
|
O
|
H:GLY49
|
3.6
|
24.0
|
1.0
|
|
CA
|
H:GLY52
|
3.6
|
28.1
|
1.0
|
|
N
|
H:GLY51
|
3.7
|
26.8
|
1.0
|
|
C
|
H:GLY47
|
3.7
|
30.0
|
1.0
|
|
C
|
H:ALA147
|
3.8
|
30.0
|
1.0
|
|
C4B
|
H:FAD601
|
3.8
|
33.4
|
1.0
|
|
C
|
H:GLY51
|
3.9
|
27.1
|
1.0
|
|
C5B
|
H:FAD601
|
3.9
|
27.3
|
1.0
|
|
O
|
H:GLY47
|
3.9
|
29.7
|
1.0
|
|
N
|
H:TRP50
|
3.9
|
25.4
|
1.0
|
|
N
|
H:SER48
|
3.9
|
28.7
|
1.0
|
|
C
|
H:SER48
|
4.0
|
29.8
|
1.0
|
|
CA
|
H:GLY47
|
4.0
|
28.2
|
1.0
|
|
CA
|
H:GLY51
|
4.0
|
31.3
|
1.0
|
|
P
|
H:FAD601
|
4.0
|
24.8
|
1.0
|
|
CA
|
H:ALA147
|
4.3
|
30.6
|
1.0
|
|
O3P
|
H:FAD601
|
4.3
|
29.1
|
1.0
|
|
CA
|
H:SER48
|
4.4
|
29.6
|
1.0
|
|
PA
|
H:FAD601
|
4.4
|
27.1
|
1.0
|
|
O4B
|
H:FAD601
|
4.5
|
31.5
|
1.0
|
|
C
|
H:TRP50
|
4.6
|
26.6
|
1.0
|
|
N
|
H:PHE53
|
4.6
|
24.2
|
1.0
|
|
O
|
H:LEU46
|
4.6
|
31.4
|
1.0
|
|
O2A
|
H:FAD601
|
4.6
|
26.3
|
1.0
|
|
C
|
H:GLY52
|
4.6
|
27.9
|
1.0
|
|
CA
|
H:TRP50
|
4.9
|
27.9
|
1.0
|
|
O2P
|
H:FAD601
|
4.9
|
30.8
|
1.0
|
|
N
|
H:VAL148
|
4.9
|
28.2
|
1.0
|
|
O
|
H:SER48
|
5.0
|
28.7
|
1.0
|
|
O
|
H:GLY51
|
5.0
|
26.5
|
1.0
|
|
Magnesium binding site 7 out
of 8 in 5jwa
Go back to
Magnesium Binding Sites List in 5jwa
Magnesium binding site 7 out
of 8 in the The Structure of Malaria PFNDH2
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 7 of The Structure of Malaria PFNDH2 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Mg604
b:37.0
occ:1.00
|
O
|
H:HOH799
|
2.6
|
42.0
|
1.0
|
|
O
|
H:THR76
|
2.9
|
28.7
|
1.0
|
|
O2A
|
H:FAD601
|
2.9
|
26.3
|
1.0
|
|
NH2
|
H:ARG72
|
2.9
|
29.5
|
1.0
|
|
CA
|
H:GLY49
|
3.4
|
27.7
|
1.0
|
|
N
|
H:THR76
|
3.6
|
27.6
|
1.0
|
|
CB
|
H:THR76
|
3.7
|
28.4
|
1.0
|
|
NH1
|
H:ARG72
|
3.7
|
31.2
|
1.0
|
|
CZ
|
H:ARG72
|
3.8
|
34.6
|
1.0
|
|
C
|
H:THR76
|
3.8
|
29.9
|
1.0
|
|
N
|
H:TRP50
|
3.8
|
25.4
|
1.0
|
|
CA
|
H:THR76
|
3.9
|
26.9
|
1.0
|
|
CG2
|
H:THR78
|
3.9
|
27.7
|
1.0
|
|
C
|
H:GLY49
|
4.0
|
27.3
|
1.0
|
|
CD1
|
H:PHE75
|
4.0
|
27.7
|
1.0
|
|
CD1
|
H:TRP50
|
4.0
|
24.2
|
1.0
|
|
PA
|
H:FAD601
|
4.1
|
27.1
|
1.0
|
|
CE1
|
H:PHE75
|
4.1
|
26.1
|
1.0
|
|
O5B
|
H:FAD601
|
4.4
|
34.2
|
1.0
|
|
O4'
|
H:FAD601
|
4.4
|
27.8
|
1.0
|
|
NE1
|
H:TRP50
|
4.5
|
25.1
|
1.0
|
|
OG1
|
H:THR76
|
4.5
|
29.9
|
1.0
|
|
O1A
|
H:FAD601
|
4.6
|
30.2
|
1.0
|
|
O
|
H:SER48
|
4.6
|
28.7
|
1.0
|
|
N
|
H:GLY49
|
4.6
|
28.1
|
1.0
|
|
CG2
|
H:THR76
|
4.7
|
26.6
|
1.0
|
|
C
|
H:PHE75
|
4.7
|
31.3
|
1.0
|
|
CG
|
H:TRP50
|
4.8
|
24.9
|
1.0
|
|
CA
|
H:TRP50
|
4.9
|
27.9
|
1.0
|
|
CG
|
H:PHE75
|
4.9
|
28.9
|
1.0
|
|
CZ
|
H:PHE75
|
5.0
|
26.8
|
1.0
|
|
O
|
H:GLY49
|
5.0
|
24.0
|
1.0
|
|
Magnesium binding site 8 out
of 8 in 5jwa
Go back to
Magnesium Binding Sites List in 5jwa
Magnesium binding site 8 out
of 8 in the The Structure of Malaria PFNDH2
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 8 of The Structure of Malaria PFNDH2 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Mg605
b:43.4
occ:1.00
|
O1A
|
H:FAD601
|
2.8
|
30.2
|
1.0
|
|
N
|
H:ALA150
|
2.8
|
33.1
|
1.0
|
|
NZ
|
H:LYS168
|
3.3
|
46.9
|
1.0
|
|
OD2
|
H:ASP354
|
3.3
|
38.3
|
1.0
|
|
O
|
H:ALA150
|
3.4
|
39.4
|
1.0
|
|
O
|
H:HOH817
|
3.4
|
37.7
|
1.0
|
|
CA
|
H:GLY149
|
3.5
|
30.4
|
1.0
|
|
O3P
|
H:FAD601
|
3.5
|
29.1
|
1.0
|
|
C
|
H:GLY149
|
3.6
|
32.7
|
1.0
|
|
CE
|
H:LYS168
|
3.7
|
46.6
|
1.0
|
|
CA
|
H:ALA150
|
3.7
|
38.3
|
1.0
|
|
PA
|
H:FAD601
|
3.8
|
27.1
|
1.0
|
|
C
|
H:ALA150
|
3.9
|
41.9
|
1.0
|
|
CB
|
H:ALA150
|
4.0
|
31.4
|
1.0
|
|
CB
|
H:ASP354
|
4.1
|
28.6
|
1.0
|
|
CG
|
H:ASP354
|
4.1
|
32.2
|
1.0
|
|
O
|
H:HOH794
|
4.2
|
41.7
|
1.0
|
|
O
|
H:HOH711
|
4.3
|
37.0
|
1.0
|
|
O4'
|
H:FAD601
|
4.4
|
27.8
|
1.0
|
|
O
|
H:HOH784
|
4.5
|
41.5
|
1.0
|
|
C5'
|
H:FAD601
|
4.6
|
27.1
|
1.0
|
|
P
|
H:FAD601
|
4.8
|
24.8
|
1.0
|
|
O
|
H:GLY149
|
4.8
|
29.4
|
1.0
|
|
O2A
|
H:FAD601
|
4.8
|
26.3
|
1.0
|
|
N
|
H:GLY149
|
4.9
|
30.9
|
1.0
|
|
O2P
|
H:FAD601
|
4.9
|
30.8
|
1.0
|
|
O5B
|
H:FAD601
|
4.9
|
34.2
|
1.0
|
|
C4'
|
H:FAD601
|
4.9
|
29.3
|
1.0
|
|
C5B
|
H:FAD601
|
4.9
|
27.3
|
1.0
|
|
C3'
|
H:FAD601
|
5.0
|
29.6
|
1.0
|
|
Reference:
Y.Yang,
Y.Yu,
X.Li,
J.Li,
Y.Wu,
J.Yu,
J.Ge,
Z.Huang,
L.Jiang,
Y.Rao,
M.Yang.
Target Elucidation By Cocrystal Structures of Nadh-Ubiquinone Oxidoreductase of Plasmodium Falciparum (PFNDH2) with Small Molecule to Eliminate Drug-Resistant Malaria J. Med. Chem. V. 60 1994 2017.
ISSN: ISSN 1520-4804
PubMed: 28195463
DOI: 10.1021/ACS.JMEDCHEM.6B01733
Page generated: Sun Sep 29 17:58:55 2024
|
