Bromine in PDB 7q6n: Structure of Wrba From Salmonella Typhimurium Bound to ME0052
Enzymatic activity of Structure of Wrba From Salmonella Typhimurium Bound to ME0052
All present enzymatic activity of Structure of Wrba From Salmonella Typhimurium Bound to ME0052:
1.6.5.2;
Protein crystallography data
The structure of Structure of Wrba From Salmonella Typhimurium Bound to ME0052, PDB code: 7q6n
was solved by
M.Gabrielsen,
K.S.H.Beckham,
A.J.Roe,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
46.98 /
2.33
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
92.16,
92.81,
93.97,
90,
90,
90
|
|
R / Rfree (%)
|
16.5 /
19.6
|
Bromine Binding Sites:
The binding sites of Bromine atom in the Structure of Wrba From Salmonella Typhimurium Bound to ME0052
(pdb code 7q6n). This binding sites where shown within
5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the
Structure of Wrba From Salmonella Typhimurium Bound to ME0052, PDB code: 7q6n:
Jump to Bromine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Bromine binding site 1 out
of 8 in 7q6n
Go back to
Bromine Binding Sites List in 7q6n
Bromine binding site 1 out
of 8 in the Structure of Wrba From Salmonella Typhimurium Bound to ME0052
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 1 of Structure of Wrba From Salmonella Typhimurium Bound to ME0052 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br201
b:55.2
occ:0.59
|
BR1
|
A:8YX201
|
0.0
|
55.2
|
0.6
|
|
C04
|
A:8YX201
|
2.0
|
40.0
|
0.6
|
|
C06
|
A:8YX201
|
2.9
|
36.5
|
0.6
|
|
C03
|
A:8YX201
|
2.9
|
40.4
|
0.6
|
|
H061
|
A:8YX201
|
2.9
|
43.8
|
0.6
|
|
H031
|
A:8YX201
|
3.0
|
48.5
|
0.6
|
|
HE1
|
D:PHE80
|
3.1
|
29.8
|
1.0
|
|
HZ
|
D:PHE80
|
3.2
|
27.7
|
1.0
|
|
HA2
|
A:GLY95
|
3.2
|
32.2
|
1.0
|
|
C6
|
D:FMN201
|
3.4
|
28.9
|
1.0
|
|
C7
|
D:FMN201
|
3.5
|
34.0
|
1.0
|
|
CE1
|
D:PHE80
|
3.5
|
30.0
|
1.0
|
|
CZ
|
D:PHE80
|
3.5
|
28.7
|
1.0
|
|
HA3
|
A:GLY95
|
3.6
|
32.2
|
1.0
|
|
C5A
|
D:FMN201
|
3.6
|
33.3
|
1.0
|
|
HM73
|
D:FMN201
|
3.6
|
29.1
|
1.0
|
|
HE3
|
A:TRP98
|
3.6
|
33.2
|
1.0
|
|
CE3
|
A:TRP98
|
3.7
|
30.5
|
1.0
|
|
HB3
|
A:TRP98
|
3.7
|
30.8
|
1.0
|
|
C8
|
D:FMN201
|
3.7
|
36.0
|
1.0
|
|
H6
|
D:FMN201
|
3.8
|
28.9
|
1.0
|
|
C9A
|
D:FMN201
|
3.9
|
33.6
|
1.0
|
|
CA
|
A:GLY95
|
3.9
|
29.8
|
1.0
|
|
C9
|
D:FMN201
|
3.9
|
33.0
|
1.0
|
|
CD2
|
A:TRP98
|
4.0
|
27.8
|
1.0
|
|
C7M
|
D:FMN201
|
4.1
|
29.1
|
1.0
|
|
C07
|
A:8YX201
|
4.1
|
38.2
|
0.6
|
|
C02
|
A:8YX201
|
4.2
|
39.1
|
0.6
|
|
N5
|
D:FMN201
|
4.3
|
28.9
|
1.0
|
|
CZ3
|
A:TRP98
|
4.3
|
32.5
|
1.0
|
|
HM82
|
D:FMN201
|
4.3
|
30.1
|
1.0
|
|
CG
|
A:TRP98
|
4.3
|
28.9
|
1.0
|
|
CB
|
A:TRP98
|
4.4
|
28.9
|
1.0
|
|
HZ3
|
A:TRP98
|
4.5
|
36.6
|
1.0
|
|
O
|
A:GLY95
|
4.5
|
30.7
|
1.0
|
|
HB2
|
A:TRP98
|
4.5
|
30.8
|
1.0
|
|
CD1
|
D:PHE80
|
4.6
|
26.9
|
1.0
|
|
H9
|
D:FMN201
|
4.6
|
33.0
|
1.0
|
|
C8M
|
D:FMN201
|
4.6
|
30.1
|
1.0
|
|
CE2
|
D:PHE80
|
4.6
|
27.4
|
1.0
|
|
N10
|
D:FMN201
|
4.7
|
34.6
|
1.0
|
|
C
|
A:GLY95
|
4.7
|
31.5
|
1.0
|
|
C09
|
A:8YX201
|
4.7
|
33.7
|
0.6
|
|
CE2
|
A:TRP98
|
4.7
|
28.3
|
1.0
|
|
HM72
|
D:FMN201
|
4.8
|
29.1
|
1.0
|
|
HM71
|
D:FMN201
|
4.9
|
29.1
|
1.0
|
|
HD1
|
D:PHE80
|
4.9
|
24.9
|
1.0
|
|
N
|
A:GLY95
|
5.0
|
27.6
|
1.0
|
|
CH2
|
A:TRP98
|
5.0
|
32.3
|
1.0
|
|
HE2
|
D:PHE80
|
5.0
|
25.8
|
1.0
|
|
Bromine binding site 2 out
of 8 in 7q6n
Go back to
Bromine Binding Sites List in 7q6n
Bromine binding site 2 out
of 8 in the Structure of Wrba From Salmonella Typhimurium Bound to ME0052
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 2 of Structure of Wrba From Salmonella Typhimurium Bound to ME0052 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br201
b:67.4
occ:0.59
|
BR2
|
A:8YX201
|
0.0
|
67.4
|
0.6
|
|
C07
|
A:8YX201
|
1.9
|
38.2
|
0.6
|
|
H101
|
A:8YX201
|
2.7
|
37.0
|
0.6
|
|
C06
|
A:8YX201
|
2.8
|
36.5
|
0.6
|
|
C09
|
A:8YX201
|
2.8
|
33.7
|
0.6
|
|
H061
|
A:8YX201
|
2.8
|
43.8
|
0.6
|
|
O10
|
A:8YX201
|
3.0
|
30.9
|
0.6
|
|
HG1
|
D:THR116
|
3.0
|
43.1
|
1.0
|
|
HH2
|
A:TRP98
|
3.3
|
36.5
|
1.0
|
|
C2
|
D:FMN201
|
3.3
|
32.8
|
1.0
|
|
O
|
D:HOH336
|
3.4
|
30.2
|
1.0
|
|
HZ2
|
A:TRP98
|
3.4
|
32.0
|
1.0
|
|
N1
|
D:FMN201
|
3.5
|
30.0
|
1.0
|
|
CH2
|
A:TRP98
|
3.5
|
32.3
|
1.0
|
|
N3
|
D:FMN201
|
3.6
|
26.1
|
1.0
|
|
CZ2
|
A:TRP98
|
3.6
|
29.5
|
1.0
|
|
O2
|
D:FMN201
|
3.7
|
35.7
|
1.0
|
|
OG1
|
D:THR116
|
3.7
|
39.0
|
1.0
|
|
HH
|
B:TYR143
|
3.8
|
35.4
|
1.0
|
|
C10
|
D:FMN201
|
3.8
|
30.4
|
1.0
|
|
C4
|
D:FMN201
|
3.8
|
31.0
|
1.0
|
|
HG23
|
D:THR116
|
3.8
|
37.5
|
1.0
|
|
OH
|
B:TYR143
|
3.9
|
35.8
|
1.0
|
|
C4A
|
D:FMN201
|
4.0
|
32.5
|
1.0
|
|
CZ
|
B:TYR143
|
4.0
|
34.9
|
1.0
|
|
HN3
|
D:FMN201
|
4.0
|
26.1
|
1.0
|
|
HE2
|
B:TYR143
|
4.1
|
32.0
|
1.0
|
|
C04
|
A:8YX201
|
4.1
|
40.0
|
0.6
|
|
CE2
|
B:TYR143
|
4.1
|
34.6
|
1.0
|
|
C02
|
A:8YX201
|
4.1
|
39.1
|
0.6
|
|
H
|
D:THR116
|
4.3
|
32.9
|
1.0
|
|
HE1
|
B:PHE149
|
4.4
|
47.3
|
1.0
|
|
CG2
|
D:THR116
|
4.5
|
36.3
|
1.0
|
|
HG21
|
D:THR116
|
4.5
|
37.5
|
1.0
|
|
N10
|
D:FMN201
|
4.5
|
34.6
|
1.0
|
|
H1'1
|
D:FMN201
|
4.5
|
30.2
|
1.0
|
|
CZ3
|
A:TRP98
|
4.5
|
32.5
|
1.0
|
|
CE2
|
A:TRP98
|
4.5
|
28.3
|
1.0
|
|
C03
|
A:8YX201
|
4.6
|
40.4
|
0.6
|
|
O4
|
D:FMN201
|
4.6
|
33.1
|
1.0
|
|
CE1
|
B:TYR143
|
4.6
|
31.3
|
1.0
|
|
HA3
|
D:GLY115
|
4.7
|
31.2
|
1.0
|
|
CB
|
D:THR116
|
4.7
|
35.6
|
1.0
|
|
N
|
D:THR116
|
4.8
|
32.7
|
1.0
|
|
H
|
D:GLY115
|
4.8
|
28.7
|
1.0
|
|
HZ3
|
A:TRP98
|
4.8
|
36.6
|
1.0
|
|
CD2
|
B:TYR143
|
4.9
|
33.6
|
1.0
|
|
N5
|
D:FMN201
|
4.9
|
28.9
|
1.0
|
|
HE1
|
B:TYR143
|
4.9
|
28.1
|
1.0
|
|
HD1
|
B:PHE149
|
4.9
|
51.9
|
1.0
|
|
C1'
|
D:FMN201
|
5.0
|
30.2
|
1.0
|
|
Bromine binding site 3 out
of 8 in 7q6n
Go back to
Bromine Binding Sites List in 7q6n
Bromine binding site 3 out
of 8 in the Structure of Wrba From Salmonella Typhimurium Bound to ME0052
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 3 of Structure of Wrba From Salmonella Typhimurium Bound to ME0052 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br203
b:47.5
occ:0.63
|
BR1
|
A:8YX203
|
0.0
|
47.5
|
0.6
|
|
C04
|
A:8YX203
|
1.9
|
26.8
|
0.6
|
|
C03
|
A:8YX203
|
2.9
|
26.2
|
0.6
|
|
C06
|
A:8YX203
|
2.9
|
26.4
|
0.6
|
|
H061
|
A:8YX203
|
2.9
|
31.7
|
0.6
|
|
H031
|
A:8YX203
|
2.9
|
31.5
|
0.6
|
|
HA3
|
B:GLY95
|
3.1
|
26.5
|
1.0
|
|
HA2
|
B:GLY95
|
3.2
|
26.5
|
1.0
|
|
HE3
|
B:TRP98
|
3.5
|
28.1
|
1.0
|
|
CA
|
B:GLY95
|
3.6
|
25.8
|
1.0
|
|
HM83
|
C:FMN202
|
3.7
|
21.7
|
1.0
|
|
C8
|
C:FMN202
|
3.8
|
28.9
|
1.0
|
|
CE3
|
B:TRP98
|
3.8
|
26.8
|
1.0
|
|
C7
|
C:FMN202
|
3.8
|
26.6
|
1.0
|
|
HM72
|
C:FMN202
|
3.8
|
29.0
|
1.0
|
|
HB3
|
B:TRP98
|
3.9
|
25.6
|
1.0
|
|
HZ
|
C:PHE80
|
3.9
|
23.6
|
1.0
|
|
C9
|
C:FMN202
|
4.0
|
24.6
|
1.0
|
|
C6
|
C:FMN202
|
4.2
|
28.3
|
1.0
|
|
C02
|
A:8YX203
|
4.2
|
30.1
|
0.6
|
|
C07
|
A:8YX203
|
4.2
|
27.9
|
0.6
|
|
HE1
|
C:PHE80
|
4.2
|
24.8
|
1.0
|
|
C8M
|
C:FMN202
|
4.2
|
21.7
|
1.0
|
|
O
|
B:GLY95
|
4.2
|
27.4
|
1.0
|
|
C9A
|
C:FMN202
|
4.3
|
23.4
|
1.0
|
|
C
|
B:GLY95
|
4.3
|
27.6
|
1.0
|
|
H9
|
C:FMN202
|
4.3
|
24.6
|
1.0
|
|
CZ3
|
B:TRP98
|
4.4
|
27.1
|
1.0
|
|
C5A
|
C:FMN202
|
4.4
|
27.3
|
1.0
|
|
HZ3
|
B:TRP98
|
4.4
|
28.1
|
1.0
|
|
CD2
|
B:TRP98
|
4.4
|
24.9
|
1.0
|
|
C7M
|
C:FMN202
|
4.4
|
29.0
|
1.0
|
|
HM81
|
C:FMN202
|
4.5
|
21.7
|
1.0
|
|
CZ
|
C:PHE80
|
4.5
|
23.9
|
1.0
|
|
CE1
|
C:PHE80
|
4.6
|
24.4
|
1.0
|
|
C09
|
A:8YX203
|
4.7
|
29.2
|
0.6
|
|
H6
|
C:FMN202
|
4.7
|
28.3
|
1.0
|
|
CB
|
B:TRP98
|
4.7
|
24.7
|
1.0
|
|
N
|
B:GLY95
|
4.8
|
26.4
|
1.0
|
|
CG
|
B:TRP98
|
4.8
|
25.2
|
1.0
|
|
H
|
B:GLY95
|
5.0
|
27.8
|
1.0
|
|
HB2
|
B:TRP98
|
5.0
|
25.6
|
1.0
|
|
Bromine binding site 4 out
of 8 in 7q6n
Go back to
Bromine Binding Sites List in 7q6n
Bromine binding site 4 out
of 8 in the Structure of Wrba From Salmonella Typhimurium Bound to ME0052
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 4 of Structure of Wrba From Salmonella Typhimurium Bound to ME0052 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br203
b:33.8
occ:0.63
|
BR2
|
A:8YX203
|
0.0
|
33.8
|
0.6
|
|
C07
|
A:8YX203
|
2.0
|
27.9
|
0.6
|
|
H061
|
A:8YX203
|
2.8
|
31.7
|
0.6
|
|
C06
|
A:8YX203
|
2.9
|
26.4
|
0.6
|
|
H101
|
A:8YX203
|
3.1
|
41.6
|
0.6
|
|
C09
|
A:8YX203
|
3.1
|
29.2
|
0.6
|
|
HD1
|
B:HIS133
|
3.2
|
22.4
|
1.0
|
|
C4
|
C:FMN202
|
3.3
|
22.9
|
1.0
|
|
OH
|
A:TYR143
|
3.3
|
22.2
|
1.0
|
|
HZ2
|
B:TRP98
|
3.3
|
24.9
|
1.0
|
|
C4A
|
C:FMN202
|
3.4
|
26.5
|
1.0
|
|
CZ
|
A:TYR143
|
3.4
|
23.9
|
1.0
|
|
CZ2
|
B:TRP98
|
3.4
|
24.9
|
1.0
|
|
HH
|
A:TYR143
|
3.5
|
20.1
|
1.0
|
|
O10
|
A:8YX203
|
3.5
|
34.6
|
0.6
|
|
O4
|
C:FMN202
|
3.5
|
23.8
|
1.0
|
|
N3
|
C:FMN202
|
3.6
|
22.5
|
1.0
|
|
CE2
|
B:TRP98
|
3.6
|
25.2
|
1.0
|
|
CE1
|
A:TYR143
|
3.6
|
22.9
|
1.0
|
|
HE1
|
A:TYR143
|
3.6
|
20.7
|
1.0
|
|
HE1
|
B:TRP98
|
3.6
|
22.1
|
1.0
|
|
NE1
|
B:TRP98
|
3.7
|
22.6
|
1.0
|
|
N5
|
C:FMN202
|
3.9
|
25.8
|
1.0
|
|
C10
|
C:FMN202
|
3.9
|
24.4
|
1.0
|
|
C2
|
C:FMN202
|
3.9
|
24.4
|
1.0
|
|
HD1
|
C:PHE80
|
4.0
|
22.0
|
1.0
|
|
HE1
|
C:PHE80
|
4.0
|
24.8
|
1.0
|
|
HN3
|
C:FMN202
|
4.0
|
22.5
|
1.0
|
|
ND1
|
B:HIS133
|
4.0
|
22.5
|
1.0
|
|
CE2
|
A:TYR143
|
4.1
|
23.6
|
1.0
|
|
N1
|
C:FMN202
|
4.1
|
24.6
|
1.0
|
|
CH2
|
B:TRP98
|
4.2
|
27.5
|
1.0
|
|
HB3
|
B:HIS133
|
4.2
|
17.9
|
1.0
|
|
C04
|
A:8YX203
|
4.2
|
26.8
|
0.6
|
|
HE2
|
A:TYR143
|
4.4
|
22.2
|
1.0
|
|
CD2
|
B:TRP98
|
4.4
|
24.9
|
1.0
|
|
C02
|
A:8YX203
|
4.4
|
30.1
|
0.6
|
|
CD1
|
A:TYR143
|
4.5
|
22.1
|
1.0
|
|
HH2
|
B:TRP98
|
4.5
|
28.8
|
1.0
|
|
CD1
|
B:TRP98
|
4.6
|
23.7
|
1.0
|
|
CD1
|
C:PHE80
|
4.6
|
22.6
|
1.0
|
|
CE1
|
C:PHE80
|
4.6
|
24.4
|
1.0
|
|
N10
|
C:FMN202
|
4.7
|
26.6
|
1.0
|
|
O
|
A:HOH305
|
4.7
|
24.4
|
1.0
|
|
C5A
|
C:FMN202
|
4.7
|
27.3
|
1.0
|
|
O2
|
C:FMN202
|
4.7
|
24.4
|
1.0
|
|
HE1
|
B:HIS133
|
4.8
|
20.8
|
1.0
|
|
C03
|
A:8YX203
|
4.9
|
26.2
|
0.6
|
|
CE1
|
B:HIS133
|
4.9
|
21.7
|
1.0
|
|
CD2
|
A:TYR143
|
4.9
|
22.8
|
1.0
|
|
HA
|
C:PHE80
|
4.9
|
20.3
|
1.0
|
|
CZ3
|
B:TRP98
|
4.9
|
27.1
|
1.0
|
|
HD1
|
A:TYR143
|
4.9
|
18.9
|
1.0
|
|
CG
|
B:TRP98
|
5.0
|
25.2
|
1.0
|
|
CG
|
B:HIS133
|
5.0
|
22.7
|
1.0
|
|
CE3
|
B:TRP98
|
5.0
|
26.8
|
1.0
|
|
Bromine binding site 5 out
of 8 in 7q6n
Go back to
Bromine Binding Sites List in 7q6n
Bromine binding site 5 out
of 8 in the Structure of Wrba From Salmonella Typhimurium Bound to ME0052
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 5 of Structure of Wrba From Salmonella Typhimurium Bound to ME0052 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Br201
b:52.8
occ:0.58
|
BR1
|
C:8YX201
|
0.0
|
52.8
|
0.6
|
|
C04
|
C:8YX201
|
1.9
|
42.5
|
0.6
|
|
H061
|
C:8YX201
|
2.8
|
46.3
|
0.6
|
|
C06
|
C:8YX201
|
2.8
|
38.6
|
0.6
|
|
C03
|
C:8YX201
|
3.0
|
39.6
|
0.6
|
|
H031
|
C:8YX201
|
3.1
|
47.6
|
0.6
|
|
HA2
|
C:GLY95
|
3.3
|
32.5
|
1.0
|
|
HA3
|
C:GLY95
|
3.4
|
32.5
|
1.0
|
|
HE3
|
C:TRP98
|
3.7
|
37.8
|
1.0
|
|
C8
|
B:FMN202
|
3.7
|
43.0
|
1.0
|
|
C7
|
B:FMN202
|
3.7
|
40.5
|
1.0
|
|
C6
|
B:FMN202
|
3.8
|
36.8
|
1.0
|
|
C9
|
B:FMN202
|
3.8
|
40.1
|
1.0
|
|
CA
|
C:GLY95
|
3.8
|
32.4
|
1.0
|
|
HM83
|
B:FMN202
|
3.9
|
31.1
|
1.0
|
|
C5A
|
B:FMN202
|
4.0
|
39.1
|
1.0
|
|
CE3
|
C:TRP98
|
4.0
|
35.4
|
1.0
|
|
C9A
|
B:FMN202
|
4.0
|
36.8
|
1.0
|
|
HB3
|
C:TRP98
|
4.0
|
35.4
|
1.0
|
|
HM71
|
B:FMN202
|
4.0
|
37.2
|
1.0
|
|
HE1
|
B:PHE80
|
4.1
|
38.5
|
1.0
|
|
HZ
|
B:PHE80
|
4.1
|
36.8
|
1.0
|
|
C07
|
C:8YX201
|
4.1
|
39.9
|
0.6
|
|
O
|
C:GLY95
|
4.2
|
33.9
|
1.0
|
|
C02
|
C:8YX201
|
4.3
|
40.5
|
0.6
|
|
H6
|
B:FMN202
|
4.3
|
36.8
|
1.0
|
|
H9
|
B:FMN202
|
4.3
|
40.1
|
1.0
|
|
C7M
|
B:FMN202
|
4.3
|
37.2
|
1.0
|
|
C8M
|
B:FMN202
|
4.4
|
31.1
|
1.0
|
|
C
|
C:GLY95
|
4.5
|
35.4
|
1.0
|
|
CD2
|
C:TRP98
|
4.5
|
35.7
|
1.0
|
|
CE1
|
B:PHE80
|
4.5
|
36.6
|
1.0
|
|
CZ
|
B:PHE80
|
4.5
|
35.7
|
1.0
|
|
CZ3
|
C:TRP98
|
4.5
|
36.0
|
1.0
|
|
HZ3
|
C:TRP98
|
4.6
|
38.5
|
1.0
|
|
HM72
|
B:FMN202
|
4.6
|
37.2
|
1.0
|
|
C09
|
C:8YX201
|
4.7
|
42.2
|
0.6
|
|
N10
|
B:FMN202
|
4.7
|
39.1
|
1.0
|
|
N5
|
B:FMN202
|
4.7
|
35.5
|
1.0
|
|
CB
|
C:TRP98
|
4.8
|
33.4
|
1.0
|
|
HM81
|
B:FMN202
|
4.8
|
31.1
|
1.0
|
|
CG
|
C:TRP98
|
4.8
|
35.2
|
1.0
|
|
HB2
|
C:TRP98
|
5.0
|
35.4
|
1.0
|
|
Bromine binding site 6 out
of 8 in 7q6n
Go back to
Bromine Binding Sites List in 7q6n
Bromine binding site 6 out
of 8 in the Structure of Wrba From Salmonella Typhimurium Bound to ME0052
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 6 of Structure of Wrba From Salmonella Typhimurium Bound to ME0052 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Br201
b:53.6
occ:0.58
|
BR2
|
C:8YX201
|
0.0
|
53.6
|
0.6
|
|
C07
|
C:8YX201
|
1.9
|
39.9
|
0.6
|
|
H061
|
C:8YX201
|
2.8
|
46.3
|
0.6
|
|
C06
|
C:8YX201
|
2.8
|
38.6
|
0.6
|
|
HD1
|
C:HIS133
|
2.8
|
31.2
|
1.0
|
|
C09
|
C:8YX201
|
3.0
|
42.2
|
0.6
|
|
C4
|
B:FMN202
|
3.1
|
38.9
|
1.0
|
|
O4
|
B:FMN202
|
3.1
|
41.0
|
1.0
|
|
HZ2
|
C:TRP98
|
3.1
|
38.8
|
1.0
|
|
O10
|
C:8YX201
|
3.2
|
42.4
|
0.6
|
|
CZ2
|
C:TRP98
|
3.2
|
35.6
|
1.0
|
|
HH
|
D:TYR143
|
3.3
|
33.7
|
1.0
|
|
HE1
|
D:TYR143
|
3.4
|
35.0
|
1.0
|
|
C4A
|
B:FMN202
|
3.4
|
39.5
|
1.0
|
|
N3
|
B:FMN202
|
3.5
|
36.1
|
1.0
|
|
CE2
|
C:TRP98
|
3.5
|
35.2
|
1.0
|
|
CE1
|
D:TYR143
|
3.5
|
33.7
|
1.0
|
|
OH
|
D:TYR143
|
3.5
|
33.4
|
1.0
|
|
CZ
|
D:TYR143
|
3.6
|
33.3
|
1.0
|
|
ND1
|
C:HIS133
|
3.7
|
29.7
|
1.0
|
|
HE1
|
C:TRP98
|
3.7
|
34.3
|
1.0
|
|
HD1
|
B:PHE80
|
3.7
|
32.3
|
1.0
|
|
NE1
|
C:TRP98
|
3.7
|
32.4
|
1.0
|
|
HN3
|
B:FMN202
|
3.8
|
36.1
|
1.0
|
|
N5
|
B:FMN202
|
3.8
|
35.5
|
1.0
|
|
HB3
|
C:HIS133
|
3.8
|
27.1
|
1.0
|
|
CH2
|
C:TRP98
|
3.9
|
39.4
|
1.0
|
|
H101
|
C:8YX201
|
4.0
|
50.9
|
0.6
|
|
C2
|
B:FMN202
|
4.0
|
39.0
|
1.0
|
|
HE1
|
B:PHE80
|
4.1
|
38.5
|
1.0
|
|
C10
|
B:FMN202
|
4.1
|
40.3
|
1.0
|
|
C04
|
C:8YX201
|
4.1
|
42.5
|
0.6
|
|
HH2
|
C:TRP98
|
4.2
|
45.0
|
1.0
|
|
C02
|
C:8YX201
|
4.3
|
40.5
|
0.6
|
|
CD1
|
D:TYR143
|
4.3
|
31.3
|
1.0
|
|
CD2
|
C:TRP98
|
4.3
|
35.7
|
1.0
|
|
N1
|
B:FMN202
|
4.3
|
38.4
|
1.0
|
|
CE2
|
D:TYR143
|
4.4
|
33.0
|
1.0
|
|
CD1
|
B:PHE80
|
4.4
|
32.6
|
1.0
|
|
CE1
|
C:HIS133
|
4.5
|
29.1
|
1.0
|
|
HE1
|
C:HIS133
|
4.5
|
30.3
|
1.0
|
|
CE1
|
B:PHE80
|
4.6
|
36.6
|
1.0
|
|
CG
|
C:HIS133
|
4.6
|
28.1
|
1.0
|
|
CD1
|
C:TRP98
|
4.6
|
33.0
|
1.0
|
|
HA
|
B:PHE80
|
4.6
|
27.5
|
1.0
|
|
HD1
|
D:TYR143
|
4.6
|
30.6
|
1.0
|
|
CB
|
C:HIS133
|
4.6
|
27.2
|
1.0
|
|
CZ3
|
C:TRP98
|
4.7
|
36.0
|
1.0
|
|
C03
|
C:8YX201
|
4.7
|
39.6
|
0.6
|
|
HE2
|
D:TYR143
|
4.8
|
32.4
|
1.0
|
|
C5A
|
B:FMN202
|
4.8
|
39.1
|
1.0
|
|
CE3
|
C:TRP98
|
4.9
|
35.4
|
1.0
|
|
O2
|
B:FMN202
|
4.9
|
40.2
|
1.0
|
|
CG
|
C:TRP98
|
4.9
|
35.2
|
1.0
|
|
N10
|
B:FMN202
|
4.9
|
39.1
|
1.0
|
|
H
|
B:PHE80
|
5.0
|
30.4
|
1.0
|
|
CG
|
D:TYR143
|
5.0
|
33.6
|
1.0
|
|
CD2
|
D:TYR143
|
5.0
|
35.7
|
1.0
|
|
Bromine binding site 7 out
of 8 in 7q6n
Go back to
Bromine Binding Sites List in 7q6n
Bromine binding site 7 out
of 8 in the Structure of Wrba From Salmonella Typhimurium Bound to ME0052
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 7 of Structure of Wrba From Salmonella Typhimurium Bound to ME0052 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Br202
b:45.7
occ:0.58
|
BR1
|
D:8YX202
|
0.0
|
45.7
|
0.6
|
|
C04
|
D:8YX202
|
1.9
|
33.6
|
0.6
|
|
C06
|
D:8YX202
|
2.9
|
31.5
|
0.6
|
|
H061
|
D:8YX202
|
2.9
|
37.8
|
0.6
|
|
C03
|
D:8YX202
|
2.9
|
31.4
|
0.6
|
|
H031
|
D:8YX202
|
3.0
|
37.7
|
0.6
|
|
HA2
|
D:GLY95
|
3.3
|
28.5
|
1.0
|
|
HA3
|
D:GLY95
|
3.3
|
28.5
|
1.0
|
|
HE3
|
D:TRP98
|
3.5
|
33.0
|
1.0
|
|
C7
|
A:FMN202
|
3.7
|
33.1
|
1.0
|
|
C8
|
A:FMN202
|
3.7
|
31.6
|
1.0
|
|
CA
|
D:GLY95
|
3.7
|
29.0
|
1.0
|
|
CE3
|
D:TRP98
|
3.8
|
32.1
|
1.0
|
|
HM73
|
A:FMN202
|
3.8
|
33.8
|
1.0
|
|
C9
|
A:FMN202
|
3.8
|
29.5
|
1.0
|
|
C6
|
A:FMN202
|
3.9
|
29.9
|
1.0
|
|
HB3
|
D:TRP98
|
3.9
|
27.0
|
1.0
|
|
HM82
|
A:FMN202
|
3.9
|
19.6
|
1.0
|
|
HZ
|
A:PHE80
|
4.0
|
27.6
|
1.0
|
|
C9A
|
A:FMN202
|
4.0
|
32.5
|
1.0
|
|
C5A
|
A:FMN202
|
4.1
|
32.7
|
1.0
|
|
HE1
|
A:PHE80
|
4.1
|
27.8
|
1.0
|
|
C07
|
D:8YX202
|
4.2
|
33.0
|
0.6
|
|
O
|
D:GLY95
|
4.2
|
32.0
|
1.0
|
|
C02
|
D:8YX202
|
4.2
|
31.6
|
0.6
|
|
H9
|
A:FMN202
|
4.3
|
29.5
|
1.0
|
|
CZ3
|
D:TRP98
|
4.3
|
31.2
|
1.0
|
|
C8M
|
A:FMN202
|
4.3
|
19.6
|
1.0
|
|
C7M
|
A:FMN202
|
4.3
|
33.8
|
1.0
|
|
CD2
|
D:TRP98
|
4.3
|
31.4
|
1.0
|
|
HZ3
|
D:TRP98
|
4.3
|
30.8
|
1.0
|
|
C
|
D:GLY95
|
4.4
|
30.9
|
1.0
|
|
H6
|
A:FMN202
|
4.4
|
29.9
|
1.0
|
|
CZ
|
A:PHE80
|
4.5
|
25.5
|
1.0
|
|
CE1
|
A:PHE80
|
4.5
|
25.7
|
1.0
|
|
HM81
|
A:FMN202
|
4.6
|
19.6
|
1.0
|
|
CB
|
D:TRP98
|
4.7
|
27.6
|
1.0
|
|
C09
|
D:8YX202
|
4.7
|
33.1
|
0.6
|
|
CG
|
D:TRP98
|
4.7
|
29.3
|
1.0
|
|
N10
|
A:FMN202
|
4.8
|
27.9
|
1.0
|
|
HM71
|
A:FMN202
|
4.9
|
33.8
|
1.0
|
|
N5
|
A:FMN202
|
4.9
|
27.1
|
1.0
|
|
N
|
D:GLY95
|
4.9
|
27.9
|
1.0
|
|
HB2
|
D:TRP98
|
5.0
|
27.0
|
1.0
|
|
Bromine binding site 8 out
of 8 in 7q6n
Go back to
Bromine Binding Sites List in 7q6n
Bromine binding site 8 out
of 8 in the Structure of Wrba From Salmonella Typhimurium Bound to ME0052
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 8 of Structure of Wrba From Salmonella Typhimurium Bound to ME0052 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Br202
b:48.8
occ:0.58
|
BR2
|
D:8YX202
|
0.0
|
48.8
|
0.6
|
|
C07
|
D:8YX202
|
1.9
|
33.0
|
0.6
|
|
H101
|
D:8YX202
|
2.7
|
42.5
|
0.6
|
|
C06
|
D:8YX202
|
2.9
|
31.5
|
0.6
|
|
H061
|
D:8YX202
|
2.9
|
37.8
|
0.6
|
|
C09
|
D:8YX202
|
2.9
|
33.1
|
0.6
|
|
HD1
|
D:HIS133
|
3.0
|
21.5
|
1.0
|
|
C4
|
A:FMN202
|
3.0
|
31.3
|
1.0
|
|
O10
|
D:8YX202
|
3.1
|
35.4
|
0.6
|
|
HZ2
|
D:TRP98
|
3.1
|
31.8
|
1.0
|
|
HH
|
C:TYR143
|
3.2
|
25.6
|
1.0
|
|
O4
|
A:FMN202
|
3.2
|
31.3
|
1.0
|
|
CZ2
|
D:TRP98
|
3.3
|
31.0
|
1.0
|
|
OH
|
C:TYR143
|
3.3
|
26.8
|
1.0
|
|
HE1
|
C:TYR143
|
3.3
|
21.2
|
1.0
|
|
C4A
|
A:FMN202
|
3.4
|
30.2
|
1.0
|
|
N3
|
A:FMN202
|
3.4
|
29.6
|
1.0
|
|
CZ
|
C:TYR143
|
3.4
|
25.1
|
1.0
|
|
CE1
|
C:TYR143
|
3.4
|
24.0
|
1.0
|
|
CE2
|
D:TRP98
|
3.5
|
29.1
|
1.0
|
|
HE1
|
D:TRP98
|
3.6
|
26.2
|
1.0
|
|
NE1
|
D:TRP98
|
3.7
|
27.0
|
1.0
|
|
HN3
|
A:FMN202
|
3.8
|
29.6
|
1.0
|
|
ND1
|
D:HIS133
|
3.8
|
23.5
|
1.0
|
|
N5
|
A:FMN202
|
3.9
|
27.1
|
1.0
|
|
C2
|
A:FMN202
|
3.9
|
30.1
|
1.0
|
|
HD1
|
A:PHE80
|
3.9
|
27.1
|
1.0
|
|
C10
|
A:FMN202
|
4.0
|
29.8
|
1.0
|
|
HB3
|
D:HIS133
|
4.0
|
21.1
|
1.0
|
|
CH2
|
D:TRP98
|
4.1
|
33.7
|
1.0
|
|
CE2
|
C:TYR143
|
4.1
|
26.8
|
1.0
|
|
C04
|
D:8YX202
|
4.2
|
33.6
|
0.6
|
|
HE1
|
A:PHE80
|
4.2
|
27.8
|
1.0
|
|
N1
|
A:FMN202
|
4.2
|
28.9
|
1.0
|
|
CD1
|
C:TYR143
|
4.2
|
24.4
|
1.0
|
|
C02
|
D:8YX202
|
4.2
|
31.6
|
0.6
|
|
HH2
|
D:TRP98
|
4.4
|
35.5
|
1.0
|
|
CD2
|
D:TRP98
|
4.4
|
31.4
|
1.0
|
|
HE2
|
C:TYR143
|
4.5
|
25.5
|
1.0
|
|
CD1
|
D:TRP98
|
4.6
|
26.4
|
1.0
|
|
CD1
|
A:PHE80
|
4.6
|
25.1
|
1.0
|
|
HD1
|
C:TYR143
|
4.6
|
21.9
|
1.0
|
|
O2
|
A:FMN202
|
4.7
|
29.0
|
1.0
|
|
C03
|
D:8YX202
|
4.7
|
31.4
|
0.6
|
|
CE1
|
D:HIS133
|
4.7
|
22.7
|
1.0
|
|
HE1
|
D:HIS133
|
4.7
|
20.0
|
1.0
|
|
CE1
|
A:PHE80
|
4.7
|
25.7
|
1.0
|
|
CG
|
D:HIS133
|
4.8
|
23.1
|
1.0
|
|
HA
|
A:PHE80
|
4.8
|
22.7
|
1.0
|
|
C5A
|
A:FMN202
|
4.8
|
32.7
|
1.0
|
|
CB
|
D:HIS133
|
4.8
|
22.8
|
1.0
|
|
CD2
|
C:TYR143
|
4.8
|
27.4
|
1.0
|
|
N10
|
A:FMN202
|
4.8
|
27.9
|
1.0
|
|
CZ3
|
D:TRP98
|
4.9
|
31.2
|
1.0
|
|
CG
|
C:TYR143
|
4.9
|
26.7
|
1.0
|
|
CG
|
D:TRP98
|
5.0
|
29.3
|
1.0
|
|
Reference:
R.Zambelloni,
K.S.H.Beckham,
H.J.Wu,
M.Elofsson,
R.Marquez,
M.Gabrielsen,
A.J.Roe.
Crystal Structures of Wrba, A Spurious Target of the Salicylidene Acylhydrazide Inhibitors of Type III Secretion in Gram-Negative Pathogens, and Verification of Improved Specificity of Next-Generation Compounds. Microbiology (Reading, V. 168 2022ENGL.).
ISSN: ESSN 1465-2080
PubMed: 35829699
DOI: 10.1099/MIC.0.001211
Page generated: Thu Jul 11 04:24:03 2024
|
