Bromine in PDB 4um3: Engineered Ls-Achbp with ALPHA4-ALPHA4 Binding Pocket in Complex with NS3920
Protein crystallography data
The structure of Engineered Ls-Achbp with ALPHA4-ALPHA4 Binding Pocket in Complex with NS3920, PDB code: 4um3
was solved by
A.Shahsavar,
J.S.Kastrup,
T.Balle,
M.Gajhede,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
30.07 /
2.70
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
135.490,
145.418,
234.906,
90.00,
101.29,
90.00
|
R / Rfree (%)
|
19.8 /
24.4
|
Bromine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
20;
Page 3, Binding sites: 21 -
30;
Page 4, Binding sites: 31 -
40;
Binding sites:
The binding sites of Bromine atom in the Engineered Ls-Achbp with ALPHA4-ALPHA4 Binding Pocket in Complex with NS3920
(pdb code 4um3). This binding sites where shown within
5.0 Angstroms radius around Bromine atom.
In total 40 binding sites of Bromine where determined in the
Engineered Ls-Achbp with ALPHA4-ALPHA4 Binding Pocket in Complex with NS3920, PDB code: 4um3:
Jump to Bromine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Bromine binding site 1 out
of 40 in 4um3
Go back to
Bromine Binding Sites List in 4um3
Bromine binding site 1 out
of 40 in the Engineered Ls-Achbp with ALPHA4-ALPHA4 Binding Pocket in Complex with NS3920
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 1 of Engineered Ls-Achbp with ALPHA4-ALPHA4 Binding Pocket in Complex with NS3920 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br301
b:64.4
occ:1.00
|
BR1
|
A:09R301
|
0.0
|
64.4
|
1.0
|
C5
|
A:09R301
|
1.8
|
50.5
|
1.0
|
N1
|
A:09R301
|
2.7
|
48.6
|
1.0
|
C4
|
A:09R301
|
2.8
|
47.3
|
1.0
|
O
|
B:GLN112
|
3.0
|
34.5
|
1.0
|
N
|
B:HIS104
|
3.4
|
13.8
|
1.0
|
CG
|
B:HIS104
|
3.6
|
36.1
|
1.0
|
CD2
|
B:HIS104
|
3.6
|
35.7
|
1.0
|
C
|
B:GLN112
|
3.7
|
25.1
|
1.0
|
O
|
A:HOH424
|
3.8
|
17.6
|
1.0
|
CB
|
B:HIS104
|
3.9
|
19.2
|
1.0
|
C1
|
A:09R301
|
3.9
|
47.0
|
1.0
|
C
|
B:ALA103
|
4.0
|
25.5
|
1.0
|
C3
|
A:09R301
|
4.1
|
44.0
|
1.0
|
CA
|
B:ALA103
|
4.1
|
13.0
|
1.0
|
N
|
B:THR114
|
4.1
|
23.2
|
1.0
|
CA
|
B:TYR113
|
4.1
|
23.6
|
1.0
|
NE2
|
B:HIS104
|
4.2
|
29.6
|
1.0
|
ND1
|
B:HIS104
|
4.2
|
40.7
|
1.0
|
CA
|
B:HIS104
|
4.2
|
14.2
|
1.0
|
O
|
B:LEU102
|
4.2
|
19.7
|
1.0
|
N
|
B:TYR113
|
4.2
|
17.7
|
1.0
|
CB
|
B:GLN112
|
4.3
|
34.2
|
1.0
|
CG
|
B:GLN112
|
4.3
|
37.5
|
1.0
|
OG1
|
B:THR114
|
4.5
|
40.0
|
1.0
|
CE1
|
B:HIS104
|
4.5
|
35.2
|
1.0
|
CG2
|
A:THR144
|
4.5
|
26.4
|
1.0
|
C
|
B:TYR113
|
4.5
|
27.6
|
1.0
|
C2
|
A:09R301
|
4.6
|
47.0
|
1.0
|
OE1
|
B:GLN112
|
4.6
|
53.9
|
1.0
|
CA
|
B:GLN112
|
4.6
|
24.4
|
1.0
|
CB
|
B:THR114
|
4.8
|
35.3
|
1.0
|
C
|
B:LEU102
|
5.0
|
27.9
|
1.0
|
CD
|
B:GLN112
|
5.0
|
47.6
|
1.0
|
N
|
B:ALA103
|
5.0
|
12.6
|
1.0
|
O
|
B:ALA103
|
5.0
|
31.1
|
1.0
|
|
Bromine binding site 2 out
of 40 in 4um3
Go back to
Bromine Binding Sites List in 4um3
Bromine binding site 2 out
of 40 in the Engineered Ls-Achbp with ALPHA4-ALPHA4 Binding Pocket in Complex with NS3920
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 2 of Engineered Ls-Achbp with ALPHA4-ALPHA4 Binding Pocket in Complex with NS3920 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Br301
b:67.2
occ:1.00
|
BR1
|
B:09R301
|
0.0
|
67.2
|
1.0
|
C5
|
B:09R301
|
1.7
|
58.3
|
1.0
|
N1
|
B:09R301
|
2.6
|
53.2
|
1.0
|
C4
|
B:09R301
|
2.8
|
55.9
|
1.0
|
O
|
C:GLN112
|
3.0
|
34.8
|
1.0
|
O
|
C:HOH415
|
3.4
|
23.2
|
1.0
|
N
|
C:HIS104
|
3.6
|
20.6
|
1.0
|
C
|
C:GLN112
|
3.6
|
30.6
|
1.0
|
CG
|
C:HIS104
|
3.7
|
28.2
|
1.0
|
CD2
|
C:HIS104
|
3.8
|
23.7
|
1.0
|
CB
|
C:HIS104
|
3.9
|
24.1
|
1.0
|
C1
|
B:09R301
|
3.9
|
49.1
|
1.0
|
CA
|
C:TYR113
|
3.9
|
28.7
|
1.0
|
N
|
C:THR114
|
4.0
|
20.8
|
1.0
|
C3
|
B:09R301
|
4.0
|
53.7
|
1.0
|
N
|
C:TYR113
|
4.1
|
29.8
|
1.0
|
CA
|
C:ALA103
|
4.1
|
16.6
|
1.0
|
C
|
C:ALA103
|
4.2
|
20.4
|
1.0
|
ND1
|
C:HIS104
|
4.2
|
32.4
|
1.0
|
O
|
C:LEU102
|
4.2
|
24.3
|
1.0
|
CG
|
C:GLN112
|
4.2
|
38.4
|
1.0
|
CB
|
C:GLN112
|
4.3
|
35.3
|
1.0
|
NE2
|
C:HIS104
|
4.3
|
23.4
|
1.0
|
CA
|
C:HIS104
|
4.3
|
18.4
|
1.0
|
C
|
C:TYR113
|
4.4
|
30.0
|
1.0
|
OG1
|
C:THR114
|
4.4
|
29.7
|
1.0
|
C2
|
B:09R301
|
4.5
|
46.2
|
1.0
|
CE1
|
C:HIS104
|
4.5
|
30.7
|
1.0
|
OE1
|
C:GLN112
|
4.6
|
45.4
|
1.0
|
CA
|
C:GLN112
|
4.6
|
27.4
|
1.0
|
CG2
|
B:THR144
|
4.7
|
25.4
|
1.0
|
CB
|
C:THR114
|
4.7
|
31.4
|
1.0
|
CA
|
C:THR114
|
4.9
|
19.9
|
1.0
|
CD
|
C:GLN112
|
4.9
|
38.9
|
1.0
|
C
|
C:LEU102
|
5.0
|
19.4
|
1.0
|
|
Bromine binding site 3 out
of 40 in 4um3
Go back to
Bromine Binding Sites List in 4um3
Bromine binding site 3 out
of 40 in the Engineered Ls-Achbp with ALPHA4-ALPHA4 Binding Pocket in Complex with NS3920
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 3 of Engineered Ls-Achbp with ALPHA4-ALPHA4 Binding Pocket in Complex with NS3920 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Br301
b:54.3
occ:1.00
|
BR1
|
C:09R301
|
0.0
|
54.3
|
1.0
|
C5
|
C:09R301
|
1.7
|
52.1
|
1.0
|
N1
|
C:09R301
|
2.7
|
46.5
|
1.0
|
C4
|
C:09R301
|
2.7
|
45.1
|
1.0
|
O
|
D:GLN112
|
3.0
|
38.4
|
1.0
|
N
|
D:HIS104
|
3.4
|
22.6
|
1.0
|
CG
|
D:HIS104
|
3.6
|
44.1
|
1.0
|
C
|
D:GLN112
|
3.7
|
30.2
|
1.0
|
CB
|
D:HIS104
|
3.8
|
15.7
|
1.0
|
ND1
|
D:HIS104
|
3.9
|
38.2
|
1.0
|
C1
|
C:09R301
|
3.9
|
36.6
|
1.0
|
CD2
|
D:HIS104
|
3.9
|
44.8
|
1.0
|
C
|
D:ALA103
|
4.0
|
25.2
|
1.0
|
CA
|
D:TYR113
|
4.0
|
31.3
|
1.0
|
C3
|
C:09R301
|
4.0
|
42.0
|
1.0
|
CA
|
D:ALA103
|
4.0
|
15.9
|
1.0
|
N
|
D:THR114
|
4.0
|
28.2
|
1.0
|
O
|
D:LEU102
|
4.1
|
36.1
|
1.0
|
N
|
D:TYR113
|
4.2
|
31.4
|
1.0
|
CA
|
D:HIS104
|
4.2
|
24.1
|
1.0
|
CE1
|
D:HIS104
|
4.3
|
36.5
|
1.0
|
NE2
|
D:HIS104
|
4.4
|
37.5
|
1.0
|
OG1
|
D:THR114
|
4.4
|
19.1
|
1.0
|
CB
|
D:GLN112
|
4.4
|
33.4
|
1.0
|
CG
|
D:GLN112
|
4.4
|
41.8
|
1.0
|
CG2
|
C:THR144
|
4.5
|
40.3
|
1.0
|
C
|
D:TYR113
|
4.5
|
34.8
|
1.0
|
C2
|
C:09R301
|
4.5
|
40.2
|
1.0
|
CA
|
D:GLN112
|
4.7
|
27.3
|
1.0
|
OE1
|
D:GLN112
|
4.7
|
54.7
|
1.0
|
CB
|
D:THR114
|
4.7
|
20.5
|
1.0
|
C
|
D:LEU102
|
4.9
|
30.6
|
1.0
|
N
|
D:ALA103
|
4.9
|
21.3
|
1.0
|
O
|
D:ALA103
|
4.9
|
32.5
|
1.0
|
CB
|
C:THR144
|
5.0
|
42.0
|
1.0
|
CA
|
D:THR114
|
5.0
|
22.4
|
1.0
|
|
Bromine binding site 4 out
of 40 in 4um3
Go back to
Bromine Binding Sites List in 4um3
Bromine binding site 4 out
of 40 in the Engineered Ls-Achbp with ALPHA4-ALPHA4 Binding Pocket in Complex with NS3920
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 4 of Engineered Ls-Achbp with ALPHA4-ALPHA4 Binding Pocket in Complex with NS3920 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Br301
b:61.0
occ:1.00
|
BR1
|
D:09R301
|
0.0
|
61.0
|
1.0
|
C5
|
D:09R301
|
1.8
|
57.9
|
1.0
|
N1
|
D:09R301
|
2.6
|
53.2
|
1.0
|
C4
|
D:09R301
|
2.8
|
53.7
|
1.0
|
O
|
E:GLN112
|
3.1
|
37.6
|
1.0
|
N
|
E:HIS104
|
3.4
|
27.2
|
1.0
|
CG
|
E:HIS104
|
3.6
|
31.6
|
0.5
|
CG
|
E:HIS104
|
3.6
|
31.5
|
0.5
|
C
|
E:GLN112
|
3.8
|
35.2
|
1.0
|
CD2
|
E:HIS104
|
3.8
|
31.9
|
0.5
|
ND1
|
E:HIS104
|
3.9
|
32.0
|
0.5
|
CB
|
E:HIS104
|
3.9
|
29.9
|
0.5
|
CB
|
E:HIS104
|
3.9
|
30.0
|
0.5
|
C1
|
D:09R301
|
3.9
|
46.3
|
1.0
|
C
|
E:ALA103
|
3.9
|
30.6
|
1.0
|
CA
|
E:ALA103
|
4.0
|
31.2
|
1.0
|
O
|
E:LEU102
|
4.0
|
22.7
|
1.0
|
CD2
|
E:HIS104
|
4.0
|
30.3
|
0.5
|
ND1
|
E:HIS104
|
4.0
|
30.1
|
0.5
|
C3
|
D:09R301
|
4.1
|
46.8
|
1.0
|
CG2
|
D:THR144
|
4.1
|
27.8
|
1.0
|
CA
|
E:TYR113
|
4.1
|
30.6
|
1.0
|
N
|
E:THR114
|
4.1
|
22.7
|
1.0
|
CA
|
E:HIS104
|
4.2
|
29.7
|
0.5
|
CA
|
E:HIS104
|
4.2
|
29.7
|
0.5
|
NE2
|
E:HIS104
|
4.3
|
31.8
|
0.5
|
N
|
E:TYR113
|
4.3
|
37.4
|
1.0
|
CE1
|
E:HIS104
|
4.3
|
32.0
|
0.5
|
NE2
|
E:HIS104
|
4.4
|
30.5
|
0.5
|
CE1
|
E:HIS104
|
4.4
|
30.8
|
0.5
|
CB
|
D:THR144
|
4.5
|
31.7
|
1.0
|
C
|
E:TYR113
|
4.6
|
25.0
|
1.0
|
C2
|
D:09R301
|
4.6
|
45.6
|
1.0
|
CG
|
E:GLN112
|
4.6
|
43.3
|
1.0
|
CB
|
E:GLN112
|
4.6
|
37.8
|
1.0
|
OG1
|
E:THR114
|
4.6
|
26.5
|
1.0
|
C
|
E:LEU102
|
4.7
|
26.7
|
1.0
|
N
|
E:ALA103
|
4.8
|
30.8
|
1.0
|
OE1
|
E:GLN112
|
4.8
|
52.4
|
1.0
|
O
|
E:ALA103
|
4.8
|
38.4
|
1.0
|
CA
|
E:GLN112
|
4.8
|
31.6
|
1.0
|
CB
|
E:THR114
|
4.9
|
28.3
|
1.0
|
CB
|
E:ALA103
|
5.0
|
12.2
|
1.0
|
|
Bromine binding site 5 out
of 40 in 4um3
Go back to
Bromine Binding Sites List in 4um3
Bromine binding site 5 out
of 40 in the Engineered Ls-Achbp with ALPHA4-ALPHA4 Binding Pocket in Complex with NS3920
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 5 of Engineered Ls-Achbp with ALPHA4-ALPHA4 Binding Pocket in Complex with NS3920 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Br301
b:76.4
occ:1.00
|
BR1
|
E:09R301
|
0.0
|
76.4
|
1.0
|
C5
|
E:09R301
|
1.7
|
54.5
|
1.0
|
N1
|
E:09R301
|
2.6
|
48.0
|
1.0
|
C4
|
E:09R301
|
2.8
|
47.8
|
1.0
|
O
|
A:GLN112
|
3.0
|
26.2
|
1.0
|
N
|
A:HIS104
|
3.6
|
15.4
|
1.0
|
O
|
E:HOH409
|
3.6
|
18.4
|
1.0
|
C
|
A:GLN112
|
3.6
|
23.9
|
1.0
|
CG
|
A:HIS104
|
3.7
|
30.1
|
0.7
|
CG
|
A:HIS104
|
3.7
|
31.1
|
0.3
|
CD2
|
A:HIS104
|
3.8
|
33.0
|
0.7
|
ND1
|
A:HIS104
|
3.8
|
33.0
|
0.3
|
CB
|
A:HIS104
|
3.9
|
23.1
|
0.7
|
C1
|
E:09R301
|
3.9
|
36.4
|
1.0
|
CB
|
A:HIS104
|
3.9
|
24.8
|
0.3
|
N
|
A:THR114
|
4.0
|
20.9
|
1.0
|
CA
|
A:TYR113
|
4.0
|
19.3
|
1.0
|
C3
|
E:09R301
|
4.1
|
40.2
|
1.0
|
N
|
A:TYR113
|
4.1
|
22.6
|
1.0
|
CG
|
A:GLN112
|
4.1
|
36.8
|
1.0
|
OG1
|
A:THR114
|
4.2
|
29.7
|
1.0
|
CD2
|
A:HIS104
|
4.2
|
33.3
|
0.3
|
CB
|
A:GLN112
|
4.2
|
29.8
|
1.0
|
ND1
|
A:HIS104
|
4.2
|
32.4
|
0.7
|
C
|
A:ALA103
|
4.3
|
17.1
|
1.0
|
CA
|
A:ALA103
|
4.3
|
19.7
|
1.0
|
O
|
A:LEU102
|
4.3
|
24.8
|
1.0
|
CE1
|
A:HIS104
|
4.3
|
35.4
|
0.3
|
NE2
|
A:HIS104
|
4.3
|
35.9
|
0.7
|
CA
|
A:HIS104
|
4.3
|
20.6
|
0.7
|
CA
|
A:HIS104
|
4.3
|
20.8
|
0.3
|
OE1
|
A:GLN112
|
4.4
|
39.3
|
1.0
|
C
|
A:TYR113
|
4.4
|
21.0
|
1.0
|
C2
|
E:09R301
|
4.5
|
32.4
|
1.0
|
NE2
|
A:HIS104
|
4.5
|
36.2
|
0.3
|
CA
|
A:GLN112
|
4.5
|
24.1
|
1.0
|
CE1
|
A:HIS104
|
4.6
|
35.8
|
0.7
|
CB
|
A:THR114
|
4.6
|
23.1
|
1.0
|
O
|
A:HOH420
|
4.6
|
35.7
|
1.0
|
CG2
|
E:THR144
|
4.7
|
24.2
|
1.0
|
CD
|
A:GLN112
|
4.8
|
38.7
|
1.0
|
CA
|
A:THR114
|
4.9
|
20.2
|
1.0
|
|
Bromine binding site 6 out
of 40 in 4um3
Go back to
Bromine Binding Sites List in 4um3
Bromine binding site 6 out
of 40 in the Engineered Ls-Achbp with ALPHA4-ALPHA4 Binding Pocket in Complex with NS3920
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 6 of Engineered Ls-Achbp with ALPHA4-ALPHA4 Binding Pocket in Complex with NS3920 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Br301
b:75.3
occ:1.00
|
BR1
|
F:09R301
|
0.0
|
75.3
|
1.0
|
C5
|
F:09R301
|
1.7
|
46.7
|
1.0
|
N1
|
F:09R301
|
2.6
|
44.2
|
1.0
|
C4
|
F:09R301
|
2.8
|
39.2
|
1.0
|
O
|
G:GLN112
|
3.1
|
32.2
|
1.0
|
O
|
G:HOH416
|
3.5
|
17.0
|
1.0
|
N
|
G:HIS104
|
3.5
|
17.9
|
1.0
|
CG
|
G:HIS104
|
3.6
|
28.9
|
1.0
|
C
|
G:GLN112
|
3.7
|
26.4
|
1.0
|
CD2
|
G:HIS104
|
3.8
|
26.2
|
1.0
|
CB
|
G:HIS104
|
3.8
|
26.4
|
1.0
|
C1
|
F:09R301
|
3.9
|
35.0
|
1.0
|
N
|
G:THR114
|
4.0
|
23.6
|
1.0
|
CA
|
G:TYR113
|
4.0
|
30.8
|
1.0
|
C3
|
F:09R301
|
4.0
|
35.3
|
1.0
|
ND1
|
G:HIS104
|
4.1
|
31.3
|
1.0
|
N
|
G:TYR113
|
4.1
|
27.6
|
1.0
|
OG1
|
G:THR114
|
4.2
|
34.0
|
1.0
|
CG
|
G:GLN112
|
4.2
|
30.0
|
1.0
|
C
|
G:ALA103
|
4.2
|
30.9
|
1.0
|
CA
|
G:ALA103
|
4.3
|
28.8
|
1.0
|
NE2
|
G:HIS104
|
4.3
|
23.8
|
1.0
|
O
|
G:LEU102
|
4.3
|
31.8
|
1.0
|
CA
|
G:HIS104
|
4.3
|
30.5
|
1.0
|
CB
|
G:GLN112
|
4.3
|
27.3
|
1.0
|
C
|
G:TYR113
|
4.4
|
31.1
|
1.0
|
OE1
|
G:GLN112
|
4.4
|
44.2
|
1.0
|
CE1
|
G:HIS104
|
4.5
|
29.8
|
1.0
|
C2
|
F:09R301
|
4.5
|
33.3
|
1.0
|
CB
|
G:THR114
|
4.5
|
25.8
|
1.0
|
CG2
|
F:THR144
|
4.6
|
33.5
|
1.0
|
CA
|
G:GLN112
|
4.6
|
24.9
|
1.0
|
CD
|
G:GLN112
|
4.8
|
39.8
|
1.0
|
CA
|
G:THR114
|
4.8
|
20.8
|
1.0
|
|
Bromine binding site 7 out
of 40 in 4um3
Go back to
Bromine Binding Sites List in 4um3
Bromine binding site 7 out
of 40 in the Engineered Ls-Achbp with ALPHA4-ALPHA4 Binding Pocket in Complex with NS3920
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 7 of Engineered Ls-Achbp with ALPHA4-ALPHA4 Binding Pocket in Complex with NS3920 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Br301
b:72.5
occ:1.00
|
BR1
|
G:09R301
|
0.0
|
72.5
|
1.0
|
C5
|
G:09R301
|
1.8
|
58.0
|
1.0
|
N1
|
G:09R301
|
2.7
|
56.1
|
1.0
|
C4
|
G:09R301
|
2.8
|
54.0
|
1.0
|
O
|
H:GLN112
|
3.1
|
48.6
|
1.0
|
N
|
H:HIS104
|
3.5
|
41.9
|
1.0
|
CG
|
H:HIS104
|
3.7
|
31.3
|
1.0
|
C
|
H:GLN112
|
3.7
|
41.8
|
1.0
|
ND1
|
H:HIS104
|
3.9
|
31.7
|
1.0
|
CB
|
H:HIS104
|
3.9
|
33.2
|
1.0
|
C1
|
G:09R301
|
3.9
|
46.8
|
1.0
|
CD2
|
H:HIS104
|
4.0
|
28.9
|
1.0
|
N
|
H:THR114
|
4.0
|
33.9
|
1.0
|
CA
|
H:TYR113
|
4.0
|
36.1
|
1.0
|
C3
|
G:09R301
|
4.1
|
47.2
|
1.0
|
C
|
H:ALA103
|
4.1
|
45.7
|
1.0
|
CA
|
H:ALA103
|
4.1
|
41.9
|
1.0
|
N
|
H:TYR113
|
4.2
|
37.5
|
1.0
|
O
|
H:LEU102
|
4.2
|
25.6
|
1.0
|
CE1
|
H:HIS104
|
4.3
|
26.6
|
1.0
|
CG
|
H:GLN112
|
4.3
|
49.3
|
1.0
|
CA
|
H:HIS104
|
4.3
|
36.9
|
1.0
|
NE2
|
H:HIS104
|
4.3
|
30.4
|
1.0
|
OG1
|
H:THR114
|
4.3
|
25.0
|
1.0
|
CB
|
H:GLN112
|
4.4
|
42.3
|
1.0
|
C
|
H:TYR113
|
4.4
|
37.3
|
1.0
|
CG2
|
G:THR144
|
4.5
|
26.0
|
1.0
|
OE1
|
H:GLN112
|
4.5
|
50.7
|
1.0
|
C2
|
G:09R301
|
4.6
|
44.5
|
1.0
|
CA
|
H:GLN112
|
4.7
|
39.7
|
1.0
|
CB
|
H:THR114
|
4.7
|
21.9
|
1.0
|
CA
|
H:THR114
|
5.0
|
24.6
|
1.0
|
CD
|
H:GLN112
|
5.0
|
49.9
|
1.0
|
C
|
H:LEU102
|
5.0
|
32.5
|
1.0
|
CB
|
G:THR144
|
5.0
|
31.4
|
1.0
|
|
Bromine binding site 8 out
of 40 in 4um3
Go back to
Bromine Binding Sites List in 4um3
Bromine binding site 8 out
of 40 in the Engineered Ls-Achbp with ALPHA4-ALPHA4 Binding Pocket in Complex with NS3920
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 8 of Engineered Ls-Achbp with ALPHA4-ALPHA4 Binding Pocket in Complex with NS3920 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Br301
b:89.6
occ:1.00
|
BR1
|
H:09R301
|
0.0
|
89.6
|
1.0
|
C5
|
H:09R301
|
1.7
|
56.4
|
1.0
|
N1
|
H:09R301
|
2.6
|
56.0
|
1.0
|
C4
|
H:09R301
|
2.8
|
46.9
|
1.0
|
O
|
I:GLN112
|
3.1
|
30.7
|
1.0
|
O
|
H:HOH418
|
3.4
|
23.1
|
1.0
|
N
|
I:HIS104
|
3.6
|
21.7
|
1.0
|
C
|
I:GLN112
|
3.7
|
29.2
|
1.0
|
N
|
I:THR114
|
3.8
|
27.8
|
1.0
|
C1
|
H:09R301
|
3.9
|
48.2
|
1.0
|
CA
|
I:TYR113
|
3.9
|
34.6
|
1.0
|
CG
|
I:HIS104
|
3.9
|
37.2
|
1.0
|
ND1
|
I:HIS104
|
4.0
|
40.8
|
1.0
|
O
|
I:LEU102
|
4.1
|
33.8
|
1.0
|
N
|
I:TYR113
|
4.1
|
31.8
|
1.0
|
C3
|
H:09R301
|
4.1
|
38.4
|
1.0
|
CA
|
I:ALA103
|
4.1
|
20.7
|
1.0
|
C
|
I:ALA103
|
4.1
|
28.4
|
1.0
|
CD2
|
I:HIS104
|
4.2
|
43.2
|
1.0
|
OG1
|
I:THR114
|
4.2
|
36.7
|
1.0
|
CB
|
I:HIS104
|
4.2
|
27.5
|
1.0
|
C
|
I:TYR113
|
4.3
|
35.5
|
1.0
|
CG
|
I:GLN112
|
4.3
|
44.7
|
1.0
|
CE1
|
I:HIS104
|
4.4
|
44.1
|
1.0
|
CB
|
I:GLN112
|
4.4
|
36.7
|
1.0
|
NE2
|
I:HIS104
|
4.4
|
47.2
|
1.0
|
CA
|
I:HIS104
|
4.5
|
25.5
|
1.0
|
CG2
|
H:THR144
|
4.5
|
31.3
|
1.0
|
CB
|
I:THR114
|
4.5
|
35.6
|
1.0
|
C2
|
H:09R301
|
4.5
|
42.9
|
1.0
|
OE1
|
I:GLN112
|
4.7
|
51.1
|
1.0
|
CA
|
I:GLN112
|
4.7
|
30.9
|
1.0
|
CA
|
I:THR114
|
4.7
|
28.6
|
1.0
|
C
|
I:LEU102
|
4.9
|
26.2
|
1.0
|
N
|
I:ALA103
|
5.0
|
19.9
|
1.0
|
CB
|
H:THR144
|
5.0
|
33.8
|
1.0
|
|
Bromine binding site 9 out
of 40 in 4um3
Go back to
Bromine Binding Sites List in 4um3
Bromine binding site 9 out
of 40 in the Engineered Ls-Achbp with ALPHA4-ALPHA4 Binding Pocket in Complex with NS3920
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 9 of Engineered Ls-Achbp with ALPHA4-ALPHA4 Binding Pocket in Complex with NS3920 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
I:Br301
b:99.2
occ:1.00
|
BR1
|
I:09R301
|
0.0
|
99.2
|
1.0
|
C5
|
I:09R301
|
1.7
|
46.0
|
1.0
|
N1
|
I:09R301
|
2.6
|
42.9
|
1.0
|
C4
|
I:09R301
|
2.8
|
49.0
|
1.0
|
O
|
J:GLN112
|
3.0
|
37.2
|
1.0
|
N
|
J:HIS104
|
3.4
|
21.1
|
1.0
|
O
|
I:HOH406
|
3.5
|
0.0
|
1.0
|
C
|
J:GLN112
|
3.7
|
32.0
|
1.0
|
CG
|
J:HIS104
|
3.7
|
25.6
|
1.0
|
C1
|
I:09R301
|
3.8
|
34.9
|
1.0
|
CB
|
J:HIS104
|
3.9
|
19.2
|
1.0
|
CA
|
J:TYR113
|
3.9
|
17.0
|
1.0
|
CA
|
J:ALA103
|
3.9
|
13.9
|
1.0
|
C
|
J:ALA103
|
3.9
|
16.4
|
1.0
|
O
|
J:LEU102
|
4.0
|
17.2
|
1.0
|
N
|
J:THR114
|
4.0
|
6.5
|
1.0
|
ND1
|
J:HIS104
|
4.0
|
32.5
|
1.0
|
CD2
|
J:HIS104
|
4.0
|
23.1
|
1.0
|
C3
|
I:09R301
|
4.1
|
37.5
|
1.0
|
N
|
J:TYR113
|
4.1
|
22.6
|
1.0
|
CA
|
J:HIS104
|
4.2
|
23.5
|
1.0
|
CE1
|
J:HIS104
|
4.4
|
33.1
|
1.0
|
C
|
J:TYR113
|
4.4
|
19.2
|
1.0
|
CG2
|
I:THR144
|
4.4
|
36.0
|
1.0
|
NE2
|
J:HIS104
|
4.4
|
27.7
|
1.0
|
CB
|
J:GLN112
|
4.5
|
41.4
|
1.0
|
CG
|
J:GLN112
|
4.5
|
44.9
|
1.0
|
C2
|
I:09R301
|
4.5
|
35.6
|
1.0
|
OG1
|
J:THR114
|
4.6
|
20.7
|
1.0
|
CA
|
J:GLN112
|
4.7
|
32.1
|
1.0
|
C
|
J:LEU102
|
4.8
|
18.8
|
1.0
|
OE1
|
J:GLN112
|
4.8
|
54.8
|
1.0
|
CB
|
J:THR114
|
4.8
|
19.1
|
1.0
|
N
|
J:ALA103
|
4.8
|
18.8
|
1.0
|
O
|
J:ALA103
|
4.9
|
25.1
|
1.0
|
CB
|
J:ALA103
|
4.9
|
7.7
|
1.0
|
CB
|
I:THR144
|
4.9
|
31.3
|
1.0
|
CA
|
J:THR114
|
4.9
|
21.3
|
1.0
|
|
Bromine binding site 10 out
of 40 in 4um3
Go back to
Bromine Binding Sites List in 4um3
Bromine binding site 10 out
of 40 in the Engineered Ls-Achbp with ALPHA4-ALPHA4 Binding Pocket in Complex with NS3920
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 10 of Engineered Ls-Achbp with ALPHA4-ALPHA4 Binding Pocket in Complex with NS3920 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
J:Br301
b:68.4
occ:1.00
|
BR1
|
J:09R301
|
0.0
|
68.4
|
1.0
|
C5
|
J:09R301
|
1.7
|
41.4
|
1.0
|
N1
|
J:09R301
|
2.6
|
35.3
|
1.0
|
C4
|
J:09R301
|
2.8
|
41.6
|
1.0
|
O
|
F:GLN112
|
3.0
|
33.5
|
1.0
|
N
|
F:HIS104
|
3.4
|
25.7
|
1.0
|
O
|
F:HOH410
|
3.5
|
17.2
|
1.0
|
CG
|
F:HIS104
|
3.6
|
25.8
|
1.0
|
C
|
F:GLN112
|
3.7
|
31.1
|
1.0
|
ND1
|
F:HIS104
|
3.8
|
24.1
|
1.0
|
C1
|
J:09R301
|
3.9
|
30.7
|
1.0
|
CB
|
F:HIS104
|
3.9
|
24.6
|
1.0
|
CD2
|
F:HIS104
|
3.9
|
32.0
|
1.0
|
CA
|
F:TYR113
|
4.0
|
21.4
|
1.0
|
C3
|
J:09R301
|
4.0
|
36.8
|
1.0
|
C
|
F:ALA103
|
4.0
|
29.5
|
1.0
|
N
|
F:THR114
|
4.1
|
18.6
|
1.0
|
CA
|
F:ALA103
|
4.1
|
23.8
|
1.0
|
N
|
F:TYR113
|
4.1
|
22.6
|
1.0
|
O
|
F:LEU102
|
4.2
|
25.6
|
1.0
|
CA
|
F:HIS104
|
4.2
|
24.6
|
1.0
|
CE1
|
F:HIS104
|
4.2
|
26.4
|
1.0
|
CB
|
F:GLN112
|
4.3
|
39.5
|
1.0
|
CG
|
F:GLN112
|
4.3
|
46.2
|
1.0
|
NE2
|
F:HIS104
|
4.3
|
31.5
|
1.0
|
OG1
|
F:THR114
|
4.4
|
22.8
|
1.0
|
C
|
F:TYR113
|
4.5
|
24.6
|
1.0
|
C2
|
J:09R301
|
4.5
|
32.8
|
1.0
|
CG2
|
J:THR144
|
4.5
|
27.6
|
1.0
|
OE1
|
F:GLN112
|
4.6
|
51.3
|
1.0
|
CA
|
F:GLN112
|
4.6
|
35.5
|
1.0
|
CB
|
F:THR114
|
4.8
|
20.7
|
1.0
|
CB
|
J:THR144
|
5.0
|
29.1
|
1.0
|
CD
|
F:GLN112
|
5.0
|
49.2
|
1.0
|
C
|
F:LEU102
|
5.0
|
24.5
|
1.0
|
|
Reference:
A.Shahsavar,
P.K.Ahring,
J.A.Olsen,
C.Krintel,
J.S.Kastrup,
T.Balle,
M.Gajhede.
Achbp Engineered to Mimic the ALPHA4-ALPHA4 Binding Pocket in ALPHA4BETA2 Nicotinic Acetylcholine Receptors Reveals Interface Specific Interactions Important For Binding and Activity Mol.Pharmacol. V. 88 697 2015.
ISSN: ISSN 0026-895X
PubMed: 26180047
DOI: 10.1124/MOL.115.098061
Page generated: Wed Jul 10 22:48:20 2024
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