Fluorine in PDB 4p8c: Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Non- Covalent Inhibitor QN127
Protein crystallography data
The structure of Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Non- Covalent Inhibitor QN127, PDB code: 4p8c
was solved by
J.Neres,
F.Pojer,
S.T.Cole,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
49.24 /
1.95
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
77.678,
84.158,
80.905,
90.00,
103.17,
90.00
|
R / Rfree (%)
|
20.2 /
23.9
|
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Fluorine atom in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Non- Covalent Inhibitor QN127
(pdb code 4p8c). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the
Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Non- Covalent Inhibitor QN127, PDB code: 4p8c:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 4p8c
Go back to
Fluorine Binding Sites List in 4p8c
Fluorine binding site 1 out
of 12 in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Non- Covalent Inhibitor QN127
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 M. Tuberculosis DPRE1 in Complex with the Non- Covalent Inhibitor QN127 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F502
b:54.9
occ:1.00
|
F29
|
A:Y22502
|
0.0
|
54.9
|
1.0
|
CAW
|
A:Y22502
|
1.3
|
52.9
|
1.0
|
F27
|
A:Y22502
|
2.1
|
54.0
|
1.0
|
F28
|
A:Y22502
|
2.2
|
53.5
|
1.0
|
CAV
|
A:Y22502
|
2.4
|
49.8
|
1.0
|
CAY
|
A:Y22502
|
3.1
|
47.7
|
1.0
|
C14
|
A:2J3504
|
3.2
|
56.8
|
1.0
|
CAU
|
A:Y22502
|
3.3
|
47.0
|
1.0
|
CB
|
A:TRP230
|
3.3
|
34.2
|
1.0
|
O
|
A:ASN364
|
3.3
|
37.8
|
1.0
|
CD1
|
A:TRP230
|
3.5
|
36.0
|
1.0
|
C6
|
A:2J3504
|
3.7
|
62.1
|
1.0
|
CG
|
A:TRP230
|
3.8
|
36.5
|
1.0
|
CA
|
A:TRP230
|
3.8
|
32.0
|
1.0
|
C
|
A:ASN364
|
4.2
|
37.0
|
1.0
|
C7
|
A:2J3504
|
4.3
|
59.0
|
1.0
|
O3
|
A:2J3504
|
4.3
|
60.9
|
1.0
|
N
|
A:TRP230
|
4.3
|
29.9
|
1.0
|
CAZ
|
A:Y22502
|
4.4
|
44.2
|
1.0
|
CAT
|
A:Y22502
|
4.5
|
44.7
|
1.0
|
O
|
A:ALA229
|
4.5
|
27.4
|
1.0
|
N
|
A:ASN364
|
4.6
|
36.2
|
1.0
|
C4
|
A:2J3504
|
4.6
|
57.9
|
1.0
|
O1
|
A:2J3504
|
4.7
|
55.0
|
1.0
|
CG2
|
A:VAL365
|
4.7
|
31.1
|
1.0
|
C
|
A:ALA229
|
4.8
|
28.7
|
1.0
|
NE1
|
A:TRP230
|
4.8
|
38.2
|
1.0
|
C5
|
A:2J3504
|
4.9
|
60.7
|
1.0
|
C8
|
A:2J3504
|
4.9
|
61.5
|
1.0
|
O2
|
A:2J3504
|
4.9
|
60.3
|
1.0
|
N
|
A:VAL365
|
4.9
|
33.3
|
1.0
|
CA
|
A:VAL365
|
5.0
|
31.2
|
1.0
|
CAS
|
A:Y22502
|
5.0
|
44.4
|
1.0
|
|
Fluorine binding site 2 out
of 12 in 4p8c
Go back to
Fluorine Binding Sites List in 4p8c
Fluorine binding site 2 out
of 12 in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Non- Covalent Inhibitor QN127
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 M. Tuberculosis DPRE1 in Complex with the Non- Covalent Inhibitor QN127 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F502
b:54.0
occ:1.00
|
F27
|
A:Y22502
|
0.0
|
54.0
|
1.0
|
CAW
|
A:Y22502
|
1.3
|
52.9
|
1.0
|
F29
|
A:Y22502
|
2.1
|
54.9
|
1.0
|
F28
|
A:Y22502
|
2.2
|
53.5
|
1.0
|
CAV
|
A:Y22502
|
2.3
|
49.8
|
1.0
|
CAY
|
A:Y22502
|
2.8
|
47.7
|
1.0
|
O1
|
A:2J3504
|
3.5
|
55.0
|
1.0
|
CAU
|
A:Y22502
|
3.5
|
47.0
|
1.0
|
CD1
|
A:TRP230
|
4.1
|
36.0
|
1.0
|
CAZ
|
A:Y22502
|
4.2
|
44.2
|
1.0
|
C6
|
A:2J3504
|
4.4
|
62.1
|
1.0
|
CB
|
A:TRP230
|
4.5
|
34.2
|
1.0
|
C4
|
A:2J3504
|
4.5
|
57.9
|
1.0
|
CG
|
A:TRP230
|
4.6
|
36.5
|
1.0
|
C3
|
A:2J3504
|
4.6
|
57.8
|
1.0
|
CAT
|
A:Y22502
|
4.7
|
44.7
|
1.0
|
O2
|
A:2J3504
|
4.7
|
60.3
|
1.0
|
CD1
|
A:LEU317
|
4.7
|
88.0
|
1.0
|
C14
|
A:2J3504
|
4.9
|
56.8
|
1.0
|
CAS
|
A:Y22502
|
4.9
|
44.4
|
1.0
|
|
Fluorine binding site 3 out
of 12 in 4p8c
Go back to
Fluorine Binding Sites List in 4p8c
Fluorine binding site 3 out
of 12 in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Non- Covalent Inhibitor QN127
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 M. Tuberculosis DPRE1 in Complex with the Non- Covalent Inhibitor QN127 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F502
b:53.5
occ:1.00
|
F28
|
A:Y22502
|
0.0
|
53.5
|
1.0
|
CAW
|
A:Y22502
|
1.3
|
52.9
|
1.0
|
F27
|
A:Y22502
|
2.2
|
54.0
|
1.0
|
F29
|
A:Y22502
|
2.2
|
54.9
|
1.0
|
CAV
|
A:Y22502
|
2.3
|
49.8
|
1.0
|
CAU
|
A:Y22502
|
2.7
|
47.0
|
1.0
|
CD1
|
A:TRP230
|
3.3
|
36.0
|
1.0
|
N
|
A:ASN364
|
3.4
|
36.2
|
1.0
|
CA
|
A:LEU363
|
3.5
|
38.0
|
1.0
|
CAY
|
A:Y22502
|
3.6
|
47.7
|
1.0
|
C
|
A:LEU363
|
3.7
|
37.7
|
1.0
|
O
|
A:ASN364
|
3.8
|
37.8
|
1.0
|
CB
|
A:LEU363
|
4.0
|
42.0
|
1.0
|
CAT
|
A:Y22502
|
4.1
|
44.7
|
1.0
|
CD2
|
A:LEU363
|
4.1
|
46.2
|
1.0
|
NE1
|
A:TRP230
|
4.2
|
38.2
|
1.0
|
C
|
A:ASN364
|
4.2
|
37.0
|
1.0
|
CG
|
A:TRP230
|
4.3
|
36.5
|
1.0
|
O
|
A:PHE362
|
4.4
|
41.8
|
1.0
|
CA
|
A:ASN364
|
4.4
|
36.7
|
1.0
|
CB
|
A:TRP230
|
4.6
|
34.2
|
1.0
|
O
|
A:LEU363
|
4.6
|
40.1
|
1.0
|
CG
|
A:LEU363
|
4.6
|
44.8
|
1.0
|
CAZ
|
A:Y22502
|
4.7
|
44.2
|
1.0
|
N
|
A:LEU363
|
4.8
|
37.5
|
1.0
|
CAS
|
A:Y22502
|
4.9
|
44.4
|
1.0
|
|
Fluorine binding site 4 out
of 12 in 4p8c
Go back to
Fluorine Binding Sites List in 4p8c
Fluorine binding site 4 out
of 12 in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Non- Covalent Inhibitor QN127
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 M. Tuberculosis DPRE1 in Complex with the Non- Covalent Inhibitor QN127 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F502
b:41.4
occ:1.00
|
FAK
|
A:Y22502
|
0.0
|
41.4
|
1.0
|
CAI
|
A:Y22502
|
1.3
|
39.6
|
1.0
|
FAL
|
A:Y22502
|
2.1
|
43.0
|
1.0
|
FAJ
|
A:Y22502
|
2.2
|
40.6
|
1.0
|
CAH
|
A:Y22502
|
2.3
|
37.5
|
1.0
|
CAM
|
A:Y22502
|
2.7
|
36.8
|
1.0
|
CAG
|
A:Y22502
|
3.6
|
34.8
|
1.0
|
CB
|
A:SER228
|
3.7
|
28.2
|
1.0
|
CG1
|
A:VAL365
|
3.8
|
33.4
|
1.0
|
CAN
|
A:Y22502
|
4.1
|
35.9
|
1.0
|
O4
|
A:2J3504
|
4.1
|
62.5
|
1.0
|
CD
|
A:LYS367
|
4.3
|
30.2
|
1.0
|
CA
|
A:LYS134
|
4.3
|
27.0
|
1.0
|
N
|
A:LYS134
|
4.3
|
25.3
|
1.0
|
CB
|
A:LYS367
|
4.3
|
29.7
|
1.0
|
OG
|
A:SER228
|
4.4
|
30.4
|
1.0
|
C
|
A:GLY133
|
4.6
|
25.8
|
1.0
|
CB
|
A:LYS134
|
4.7
|
27.4
|
1.0
|
CAF
|
A:Y22502
|
4.7
|
35.7
|
1.0
|
CG
|
A:LYS367
|
4.8
|
30.7
|
1.0
|
O
|
A:GLY133
|
4.8
|
23.8
|
1.0
|
O4
|
A:FAD501
|
4.9
|
25.5
|
1.0
|
CAE
|
A:Y22502
|
4.9
|
35.9
|
1.0
|
NAO
|
A:Y22502
|
5.0
|
36.0
|
1.0
|
CA
|
A:SER228
|
5.0
|
27.0
|
1.0
|
|
Fluorine binding site 5 out
of 12 in 4p8c
Go back to
Fluorine Binding Sites List in 4p8c
Fluorine binding site 5 out
of 12 in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Non- Covalent Inhibitor QN127
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 M. Tuberculosis DPRE1 in Complex with the Non- Covalent Inhibitor QN127 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F502
b:40.6
occ:1.00
|
FAJ
|
A:Y22502
|
0.0
|
40.6
|
1.0
|
CAI
|
A:Y22502
|
1.3
|
39.6
|
1.0
|
FAL
|
A:Y22502
|
2.1
|
43.0
|
1.0
|
FAK
|
A:Y22502
|
2.2
|
41.4
|
1.0
|
CAH
|
A:Y22502
|
2.3
|
37.5
|
1.0
|
CAG
|
A:Y22502
|
3.0
|
34.8
|
1.0
|
C
|
A:GLY133
|
3.2
|
25.8
|
1.0
|
CAM
|
A:Y22502
|
3.3
|
36.8
|
1.0
|
O
|
A:GLY133
|
3.4
|
23.8
|
1.0
|
CA
|
A:GLY133
|
3.5
|
24.3
|
1.0
|
N
|
A:LYS134
|
3.5
|
25.3
|
1.0
|
ND1
|
A:HIS132
|
3.7
|
23.8
|
1.0
|
O4
|
A:FAD501
|
3.9
|
25.5
|
1.0
|
N
|
A:GLY133
|
4.1
|
23.7
|
1.0
|
CD
|
A:LYS367
|
4.1
|
30.2
|
1.0
|
CA
|
A:LYS134
|
4.1
|
27.0
|
1.0
|
CE1
|
A:HIS132
|
4.3
|
22.2
|
1.0
|
O
|
A:HIS132
|
4.3
|
22.7
|
1.0
|
CAF
|
A:Y22502
|
4.3
|
35.7
|
1.0
|
C
|
A:HIS132
|
4.4
|
22.5
|
1.0
|
CAN
|
A:Y22502
|
4.5
|
35.9
|
1.0
|
C4
|
A:FAD501
|
4.8
|
26.3
|
1.0
|
CG
|
A:LYS367
|
4.8
|
30.7
|
1.0
|
N3
|
A:FAD501
|
4.8
|
25.2
|
1.0
|
CG
|
A:HIS132
|
4.9
|
22.6
|
1.0
|
CAE
|
A:Y22502
|
4.9
|
35.9
|
1.0
|
CB
|
A:LYS367
|
5.0
|
29.7
|
1.0
|
|
Fluorine binding site 6 out
of 12 in 4p8c
Go back to
Fluorine Binding Sites List in 4p8c
Fluorine binding site 6 out
of 12 in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Non- Covalent Inhibitor QN127
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 M. Tuberculosis DPRE1 in Complex with the Non- Covalent Inhibitor QN127 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F502
b:43.0
occ:1.00
|
FAL
|
A:Y22502
|
0.0
|
43.0
|
1.0
|
CAI
|
A:Y22502
|
1.3
|
39.6
|
1.0
|
FAJ
|
A:Y22502
|
2.1
|
40.6
|
1.0
|
FAK
|
A:Y22502
|
2.1
|
41.4
|
1.0
|
CAH
|
A:Y22502
|
2.3
|
37.5
|
1.0
|
CAG
|
A:Y22502
|
2.8
|
34.8
|
1.0
|
CB
|
A:LYS367
|
3.4
|
29.7
|
1.0
|
ND2
|
A:ASN385
|
3.5
|
29.7
|
1.0
|
CAM
|
A:Y22502
|
3.5
|
36.8
|
1.0
|
CG1
|
A:VAL365
|
3.6
|
33.4
|
1.0
|
CG
|
A:LYS367
|
3.7
|
30.7
|
1.0
|
CD
|
A:LYS367
|
3.7
|
30.2
|
1.0
|
CAF
|
A:Y22502
|
4.1
|
35.7
|
1.0
|
ND1
|
A:HIS132
|
4.3
|
23.8
|
1.0
|
CE1
|
A:HIS132
|
4.5
|
22.2
|
1.0
|
CAN
|
A:Y22502
|
4.6
|
35.9
|
1.0
|
CG
|
A:ASN385
|
4.6
|
29.0
|
1.0
|
CE1
|
A:PHE369
|
4.7
|
25.2
|
1.0
|
O
|
A:GLY133
|
4.8
|
23.8
|
1.0
|
CA
|
A:LYS367
|
4.8
|
28.3
|
1.0
|
CAE
|
A:Y22502
|
4.9
|
35.9
|
1.0
|
C
|
A:GLY133
|
4.9
|
25.8
|
1.0
|
|
Fluorine binding site 7 out
of 12 in 4p8c
Go back to
Fluorine Binding Sites List in 4p8c
Fluorine binding site 7 out
of 12 in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Non- Covalent Inhibitor QN127
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Non- Covalent Inhibitor QN127 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F502
b:60.0
occ:1.00
|
F29
|
B:Y22502
|
0.0
|
60.0
|
1.0
|
CAW
|
B:Y22502
|
1.3
|
58.5
|
1.0
|
F28
|
B:Y22502
|
2.1
|
60.9
|
1.0
|
F27
|
B:Y22502
|
2.2
|
57.7
|
1.0
|
CAV
|
B:Y22502
|
2.3
|
55.6
|
1.0
|
CAY
|
B:Y22502
|
2.7
|
53.2
|
1.0
|
O
|
B:ASN364
|
3.2
|
42.6
|
1.0
|
N
|
B:ASN364
|
3.5
|
41.1
|
1.0
|
CD1
|
B:TRP230
|
3.6
|
39.4
|
1.0
|
CAU
|
B:Y22502
|
3.6
|
53.6
|
1.0
|
CA
|
B:LEU363
|
3.7
|
43.2
|
1.0
|
C
|
B:LEU363
|
3.8
|
43.5
|
1.0
|
C
|
B:ASN364
|
4.1
|
42.3
|
1.0
|
CAZ
|
B:Y22502
|
4.1
|
50.1
|
1.0
|
CD2
|
B:LEU363
|
4.2
|
50.6
|
1.0
|
CB
|
B:LEU363
|
4.3
|
47.7
|
1.0
|
O
|
B:PHE362
|
4.4
|
46.1
|
1.0
|
CA
|
B:ASN364
|
4.4
|
41.3
|
1.0
|
NE1
|
B:TRP230
|
4.5
|
40.2
|
1.0
|
CG
|
B:TRP230
|
4.5
|
39.0
|
1.0
|
O
|
B:LEU363
|
4.7
|
41.2
|
1.0
|
CB
|
B:TRP230
|
4.7
|
37.0
|
1.0
|
CAT
|
B:Y22502
|
4.7
|
51.9
|
1.0
|
N
|
B:LEU363
|
4.9
|
43.9
|
1.0
|
CG2
|
B:VAL365
|
4.9
|
38.7
|
1.0
|
CG
|
B:LEU363
|
4.9
|
51.7
|
1.0
|
CAS
|
B:Y22502
|
5.0
|
48.8
|
1.0
|
|
Fluorine binding site 8 out
of 12 in 4p8c
Go back to
Fluorine Binding Sites List in 4p8c
Fluorine binding site 8 out
of 12 in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Non- Covalent Inhibitor QN127
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Non- Covalent Inhibitor QN127 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F502
b:57.7
occ:1.00
|
F27
|
B:Y22502
|
0.0
|
57.7
|
1.0
|
CAW
|
B:Y22502
|
1.3
|
58.5
|
1.0
|
F28
|
B:Y22502
|
2.2
|
60.9
|
1.0
|
F29
|
B:Y22502
|
2.2
|
60.0
|
1.0
|
CAV
|
B:Y22502
|
2.3
|
55.6
|
1.0
|
CAU
|
B:Y22502
|
3.1
|
53.6
|
1.0
|
CAY
|
B:Y22502
|
3.3
|
53.2
|
1.0
|
O
|
B:ASN364
|
3.5
|
42.6
|
1.0
|
CB
|
B:TRP230
|
3.7
|
37.0
|
1.0
|
CD1
|
B:TRP230
|
4.0
|
39.4
|
1.0
|
CG
|
B:TRP230
|
4.2
|
39.0
|
1.0
|
CA
|
B:TRP230
|
4.3
|
34.5
|
1.0
|
CAT
|
B:Y22502
|
4.4
|
51.9
|
1.0
|
CAZ
|
B:Y22502
|
4.5
|
50.1
|
1.0
|
C
|
B:ASN364
|
4.7
|
42.3
|
1.0
|
N
|
B:TRP230
|
4.7
|
33.5
|
1.0
|
CG2
|
B:VAL365
|
4.8
|
38.7
|
1.0
|
CAS
|
B:Y22502
|
4.9
|
48.8
|
1.0
|
|
Fluorine binding site 9 out
of 12 in 4p8c
Go back to
Fluorine Binding Sites List in 4p8c
Fluorine binding site 9 out
of 12 in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Non- Covalent Inhibitor QN127
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Non- Covalent Inhibitor QN127 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F502
b:60.9
occ:1.00
|
F28
|
B:Y22502
|
0.0
|
60.9
|
1.0
|
CAW
|
B:Y22502
|
1.3
|
58.5
|
1.0
|
F29
|
B:Y22502
|
2.1
|
60.0
|
1.0
|
F27
|
B:Y22502
|
2.2
|
57.7
|
1.0
|
CAV
|
B:Y22502
|
2.3
|
55.6
|
1.0
|
CAU
|
B:Y22502
|
2.8
|
53.6
|
1.0
|
CAY
|
B:Y22502
|
3.5
|
53.2
|
1.0
|
CAT
|
B:Y22502
|
4.2
|
51.9
|
1.0
|
CD1
|
B:TRP230
|
4.5
|
39.4
|
1.0
|
CAZ
|
B:Y22502
|
4.7
|
50.1
|
1.0
|
CD2
|
B:LEU363
|
4.7
|
50.6
|
1.0
|
CAS
|
B:Y22502
|
4.9
|
48.8
|
1.0
|
|
Fluorine binding site 10 out
of 12 in 4p8c
Go back to
Fluorine Binding Sites List in 4p8c
Fluorine binding site 10 out
of 12 in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Non- Covalent Inhibitor QN127
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Non- Covalent Inhibitor QN127 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F502
b:46.0
occ:1.00
|
FAK
|
B:Y22502
|
0.0
|
46.0
|
1.0
|
CAI
|
B:Y22502
|
1.3
|
44.9
|
1.0
|
FAL
|
B:Y22502
|
2.1
|
45.9
|
1.0
|
FAJ
|
B:Y22502
|
2.2
|
47.0
|
1.0
|
CAH
|
B:Y22502
|
2.3
|
43.5
|
1.0
|
CAM
|
B:Y22502
|
2.7
|
42.9
|
1.0
|
CAG
|
B:Y22502
|
3.6
|
40.5
|
1.0
|
CB
|
B:SER228
|
3.8
|
27.6
|
1.0
|
CG1
|
B:VAL365
|
3.9
|
38.1
|
1.0
|
CAN
|
B:Y22502
|
4.1
|
42.9
|
1.0
|
CA
|
B:LYS134
|
4.2
|
28.1
|
1.0
|
N
|
B:LYS134
|
4.2
|
27.5
|
1.0
|
CD
|
B:LYS367
|
4.3
|
36.9
|
1.0
|
OG
|
B:SER228
|
4.4
|
27.8
|
1.0
|
CB
|
B:LYS134
|
4.5
|
30.2
|
1.0
|
C
|
B:GLY133
|
4.5
|
28.4
|
1.0
|
CB
|
B:LYS367
|
4.6
|
34.1
|
1.0
|
O
|
B:GLY133
|
4.7
|
27.1
|
1.0
|
CAF
|
B:Y22502
|
4.8
|
42.5
|
1.0
|
NAO
|
B:Y22502
|
4.9
|
43.0
|
1.0
|
O4
|
B:FAD501
|
4.9
|
31.3
|
1.0
|
CAE
|
B:Y22502
|
4.9
|
42.6
|
1.0
|
|
Reference:
J.Neres,
R.C.Hartkoorn,
L.R.Chiarelli,
R.Gadupudi,
M.R.Pasca,
G.Mori,
D.Farina,
S.Savina,
V.Makarov,
G.S.Kolly,
E.Molteni,
C.Binda,
N.Dhar,
S.Ferrari,
P.Brodin,
V.Delorme,
V.Landry,
A.L.Ribeiro,
A.Venturelli,
P.Saxena,
F.Pojer,
A.Carta,
R.Luciani,
A.Porta,
G.Zanoni,
E.De Rossi,
M.P.Costi,
G.Riccardi,
S.T.Cole.
2-Carboxyquinoxalines Kill Mycobacterium Tuberculosis Through Non-Covalent Inhibition of DPRE1. Acs Chem.Biol. 2014.
ISSN: ESSN 1554-8937
PubMed: 25427196
DOI: 10.1021/CB5007163
Page generated: Thu Aug 1 04:46:23 2024
|