Bromine in PDB 8bhs: Gaba-A Receptor A5 Homomer - A5V3 - RO4938581
Other elements in 8bhs:
The structure of Gaba-A Receptor A5 Homomer - A5V3 - RO4938581 also contains other interesting chemical elements:
Bromine Binding Sites:
The binding sites of Bromine atom in the Gaba-A Receptor A5 Homomer - A5V3 - RO4938581
(pdb code 8bhs). This binding sites where shown within
5.0 Angstroms radius around Bromine atom.
In total 5 binding sites of Bromine where determined in the
Gaba-A Receptor A5 Homomer - A5V3 - RO4938581, PDB code: 8bhs:
Jump to Bromine binding site number:
1;
2;
3;
4;
5;
Bromine binding site 1 out
of 5 in 8bhs
Go back to
Bromine Binding Sites List in 8bhs
Bromine binding site 1 out
of 5 in the Gaba-A Receptor A5 Homomer - A5V3 - RO4938581
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 1 of Gaba-A Receptor A5 Homomer - A5V3 - RO4938581 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br502
b:168.0
occ:1.00
|
BR
|
A:QK9502
|
0.0
|
168.0
|
1.0
|
|
C7
|
A:QK9502
|
1.9
|
125.6
|
1.0
|
|
HE1
|
A:PHE103
|
2.8
|
83.6
|
1.0
|
|
C6
|
A:QK9502
|
2.8
|
124.2
|
1.0
|
|
C8
|
A:QK9502
|
2.8
|
124.4
|
1.0
|
|
HD13
|
A:ILE215
|
2.9
|
94.8
|
1.0
|
|
H3
|
A:QK9502
|
2.9
|
123.5
|
1.0
|
|
H4
|
A:QK9502
|
2.9
|
122.3
|
1.0
|
|
HB3
|
A:TYR213
|
2.9
|
101.4
|
1.0
|
|
HZ
|
A:PHE103
|
3.0
|
81.7
|
1.0
|
|
O
|
A:SER162
|
3.1
|
97.4
|
1.0
|
|
HD11
|
A:ILE206
|
3.2
|
111.2
|
1.0
|
|
HB2
|
A:TYR213
|
3.4
|
101.2
|
1.0
|
|
CE1
|
A:PHE103
|
3.5
|
85.8
|
1.0
|
|
HD2
|
A:TYR213
|
3.5
|
101.2
|
1.0
|
|
CB
|
A:TYR213
|
3.5
|
98.1
|
1.0
|
|
HD12
|
A:ILE215
|
3.6
|
93.4
|
1.0
|
|
CZ
|
A:PHE103
|
3.6
|
80.3
|
1.0
|
|
CD1
|
A:ILE215
|
3.6
|
93.0
|
1.0
|
|
CD2
|
A:TYR213
|
3.8
|
102.2
|
1.0
|
|
CG
|
A:TYR213
|
3.8
|
100.1
|
1.0
|
|
HD11
|
A:ILE215
|
4.0
|
93.1
|
1.0
|
|
CD1
|
A:ILE206
|
4.1
|
114.8
|
1.0
|
|
C9
|
A:QK9502
|
4.1
|
120.6
|
1.0
|
|
C5
|
A:QK9502
|
4.1
|
121.5
|
1.0
|
|
HA3
|
A:GLY161
|
4.2
|
81.0
|
1.0
|
|
HD13
|
A:ILE206
|
4.3
|
111.5
|
1.0
|
|
C
|
A:SER162
|
4.3
|
86.0
|
1.0
|
|
HA
|
A:TYR163
|
4.4
|
88.3
|
1.0
|
|
HD2
|
A:HIS105
|
4.5
|
95.0
|
1.0
|
|
H
|
A:SER162
|
4.6
|
88.9
|
1.0
|
|
N
|
A:SER162
|
4.7
|
80.6
|
1.0
|
|
C4
|
A:QK9502
|
4.7
|
121.2
|
1.0
|
|
CE2
|
A:TYR213
|
4.7
|
97.1
|
1.0
|
|
HD12
|
A:ILE206
|
4.7
|
111.0
|
1.0
|
|
CD1
|
A:TYR213
|
4.7
|
100.7
|
1.0
|
|
CD1
|
A:PHE103
|
4.8
|
81.0
|
1.0
|
|
C
|
A:GLY161
|
4.8
|
77.6
|
1.0
|
|
HG12
|
A:ILE206
|
4.8
|
111.0
|
1.0
|
|
O
|
A:THR214
|
4.9
|
92.7
|
1.0
|
|
CG1
|
A:ILE215
|
4.9
|
91.4
|
1.0
|
|
HG12
|
A:ILE215
|
4.9
|
95.1
|
1.0
|
|
HB2
|
A:HIS105
|
4.9
|
92.8
|
1.0
|
|
CE2
|
A:PHE103
|
4.9
|
82.6
|
1.0
|
|
CA
|
A:GLY161
|
4.9
|
76.2
|
1.0
|
|
CA
|
A:TYR213
|
4.9
|
97.7
|
1.0
|
|
H5
|
A:QK9502
|
5.0
|
121.6
|
1.0
|
|
CG1
|
A:ILE206
|
5.0
|
112.2
|
1.0
|
|
HG13
|
A:ILE206
|
5.0
|
110.7
|
1.0
|
|
Bromine binding site 2 out
of 5 in 8bhs
Go back to
Bromine Binding Sites List in 8bhs
Bromine binding site 2 out
of 5 in the Gaba-A Receptor A5 Homomer - A5V3 - RO4938581
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 2 of Gaba-A Receptor A5 Homomer - A5V3 - RO4938581 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Br502
b:168.0
occ:1.00
|
BR
|
B:QK9502
|
0.0
|
168.0
|
1.0
|
|
C7
|
B:QK9502
|
1.9
|
125.6
|
1.0
|
|
HE1
|
B:PHE103
|
2.8
|
83.6
|
1.0
|
|
C6
|
B:QK9502
|
2.8
|
124.2
|
1.0
|
|
C8
|
B:QK9502
|
2.8
|
124.4
|
1.0
|
|
HD13
|
B:ILE215
|
2.9
|
94.8
|
1.0
|
|
H3
|
B:QK9502
|
2.9
|
123.5
|
1.0
|
|
H4
|
B:QK9502
|
2.9
|
122.3
|
1.0
|
|
HB3
|
B:TYR213
|
2.9
|
101.4
|
1.0
|
|
HZ
|
B:PHE103
|
3.0
|
81.7
|
1.0
|
|
O
|
B:SER162
|
3.1
|
97.4
|
1.0
|
|
HD11
|
B:ILE206
|
3.2
|
111.2
|
1.0
|
|
HB2
|
B:TYR213
|
3.4
|
101.2
|
1.0
|
|
CE1
|
B:PHE103
|
3.5
|
85.8
|
1.0
|
|
HD2
|
B:TYR213
|
3.5
|
101.2
|
1.0
|
|
CB
|
B:TYR213
|
3.5
|
98.1
|
1.0
|
|
HD12
|
B:ILE215
|
3.6
|
93.4
|
1.0
|
|
CZ
|
B:PHE103
|
3.6
|
80.3
|
1.0
|
|
CD1
|
B:ILE215
|
3.6
|
93.0
|
1.0
|
|
CD2
|
B:TYR213
|
3.8
|
102.2
|
1.0
|
|
CG
|
B:TYR213
|
3.8
|
100.1
|
1.0
|
|
HD11
|
B:ILE215
|
4.0
|
93.1
|
1.0
|
|
CD1
|
B:ILE206
|
4.1
|
114.8
|
1.0
|
|
C9
|
B:QK9502
|
4.1
|
120.6
|
1.0
|
|
C5
|
B:QK9502
|
4.1
|
121.5
|
1.0
|
|
HA3
|
B:GLY161
|
4.2
|
81.0
|
1.0
|
|
HD13
|
B:ILE206
|
4.3
|
111.5
|
1.0
|
|
C
|
B:SER162
|
4.3
|
86.0
|
1.0
|
|
HA
|
B:TYR163
|
4.4
|
88.3
|
1.0
|
|
HD2
|
B:HIS105
|
4.5
|
95.0
|
1.0
|
|
H
|
B:SER162
|
4.6
|
88.9
|
1.0
|
|
N
|
B:SER162
|
4.7
|
80.6
|
1.0
|
|
C4
|
B:QK9502
|
4.7
|
121.2
|
1.0
|
|
CE2
|
B:TYR213
|
4.7
|
97.1
|
1.0
|
|
HD12
|
B:ILE206
|
4.7
|
111.0
|
1.0
|
|
CD1
|
B:TYR213
|
4.7
|
100.7
|
1.0
|
|
CD1
|
B:PHE103
|
4.8
|
81.0
|
1.0
|
|
C
|
B:GLY161
|
4.8
|
77.6
|
1.0
|
|
HG12
|
B:ILE206
|
4.8
|
111.0
|
1.0
|
|
O
|
B:THR214
|
4.9
|
92.7
|
1.0
|
|
CG1
|
B:ILE215
|
4.9
|
91.4
|
1.0
|
|
HG12
|
B:ILE215
|
4.9
|
95.1
|
1.0
|
|
HB2
|
B:HIS105
|
4.9
|
92.8
|
1.0
|
|
CE2
|
B:PHE103
|
4.9
|
82.6
|
1.0
|
|
CA
|
B:GLY161
|
4.9
|
76.2
|
1.0
|
|
CA
|
B:TYR213
|
4.9
|
97.7
|
1.0
|
|
H5
|
B:QK9502
|
5.0
|
121.6
|
1.0
|
|
CG1
|
B:ILE206
|
5.0
|
112.2
|
1.0
|
|
HG13
|
B:ILE206
|
5.0
|
110.7
|
1.0
|
|
Bromine binding site 3 out
of 5 in 8bhs
Go back to
Bromine Binding Sites List in 8bhs
Bromine binding site 3 out
of 5 in the Gaba-A Receptor A5 Homomer - A5V3 - RO4938581
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 3 of Gaba-A Receptor A5 Homomer - A5V3 - RO4938581 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Br502
b:168.0
occ:1.00
|
BR
|
C:QK9502
|
0.0
|
168.0
|
1.0
|
|
C7
|
C:QK9502
|
1.9
|
125.6
|
1.0
|
|
HE1
|
C:PHE103
|
2.8
|
83.6
|
1.0
|
|
C6
|
C:QK9502
|
2.8
|
124.2
|
1.0
|
|
C8
|
C:QK9502
|
2.8
|
124.4
|
1.0
|
|
HD13
|
C:ILE215
|
2.9
|
94.8
|
1.0
|
|
H3
|
C:QK9502
|
2.9
|
123.5
|
1.0
|
|
H4
|
C:QK9502
|
2.9
|
122.3
|
1.0
|
|
HB3
|
C:TYR213
|
2.9
|
101.4
|
1.0
|
|
HZ
|
C:PHE103
|
3.0
|
81.7
|
1.0
|
|
O
|
C:SER162
|
3.1
|
97.4
|
1.0
|
|
HD11
|
C:ILE206
|
3.2
|
111.2
|
1.0
|
|
HB2
|
C:TYR213
|
3.4
|
101.2
|
1.0
|
|
CE1
|
C:PHE103
|
3.5
|
85.8
|
1.0
|
|
HD2
|
C:TYR213
|
3.5
|
101.2
|
1.0
|
|
CB
|
C:TYR213
|
3.5
|
98.1
|
1.0
|
|
HD12
|
C:ILE215
|
3.6
|
93.4
|
1.0
|
|
CZ
|
C:PHE103
|
3.6
|
80.3
|
1.0
|
|
CD1
|
C:ILE215
|
3.6
|
93.0
|
1.0
|
|
CD2
|
C:TYR213
|
3.8
|
102.2
|
1.0
|
|
CG
|
C:TYR213
|
3.8
|
100.1
|
1.0
|
|
HD11
|
C:ILE215
|
4.0
|
93.1
|
1.0
|
|
CD1
|
C:ILE206
|
4.1
|
114.8
|
1.0
|
|
C9
|
C:QK9502
|
4.1
|
120.6
|
1.0
|
|
C5
|
C:QK9502
|
4.1
|
121.5
|
1.0
|
|
HA3
|
C:GLY161
|
4.2
|
81.0
|
1.0
|
|
HD13
|
C:ILE206
|
4.3
|
111.5
|
1.0
|
|
C
|
C:SER162
|
4.3
|
86.0
|
1.0
|
|
HA
|
C:TYR163
|
4.4
|
88.3
|
1.0
|
|
HD2
|
C:HIS105
|
4.5
|
95.0
|
1.0
|
|
H
|
C:SER162
|
4.6
|
88.9
|
1.0
|
|
N
|
C:SER162
|
4.7
|
80.6
|
1.0
|
|
C4
|
C:QK9502
|
4.7
|
121.2
|
1.0
|
|
CE2
|
C:TYR213
|
4.7
|
97.1
|
1.0
|
|
HD12
|
C:ILE206
|
4.7
|
111.0
|
1.0
|
|
CD1
|
C:TYR213
|
4.7
|
100.7
|
1.0
|
|
CD1
|
C:PHE103
|
4.8
|
81.0
|
1.0
|
|
C
|
C:GLY161
|
4.8
|
77.6
|
1.0
|
|
HG12
|
C:ILE206
|
4.8
|
111.0
|
1.0
|
|
O
|
C:THR214
|
4.9
|
92.7
|
1.0
|
|
CG1
|
C:ILE215
|
4.9
|
91.4
|
1.0
|
|
HG12
|
C:ILE215
|
4.9
|
95.1
|
1.0
|
|
HB2
|
C:HIS105
|
4.9
|
92.8
|
1.0
|
|
CE2
|
C:PHE103
|
4.9
|
82.6
|
1.0
|
|
CA
|
C:GLY161
|
4.9
|
76.2
|
1.0
|
|
CA
|
C:TYR213
|
4.9
|
97.7
|
1.0
|
|
H5
|
C:QK9502
|
5.0
|
121.6
|
1.0
|
|
CG1
|
C:ILE206
|
5.0
|
112.2
|
1.0
|
|
HG13
|
C:ILE206
|
5.0
|
110.7
|
1.0
|
|
Bromine binding site 4 out
of 5 in 8bhs
Go back to
Bromine Binding Sites List in 8bhs
Bromine binding site 4 out
of 5 in the Gaba-A Receptor A5 Homomer - A5V3 - RO4938581
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 4 of Gaba-A Receptor A5 Homomer - A5V3 - RO4938581 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Br502
b:168.0
occ:1.00
|
BR
|
D:QK9502
|
0.0
|
168.0
|
1.0
|
|
C7
|
D:QK9502
|
1.9
|
125.6
|
1.0
|
|
HE1
|
D:PHE103
|
2.8
|
83.6
|
1.0
|
|
C6
|
D:QK9502
|
2.8
|
124.2
|
1.0
|
|
C8
|
D:QK9502
|
2.8
|
124.4
|
1.0
|
|
HD13
|
D:ILE215
|
2.9
|
94.8
|
1.0
|
|
H3
|
D:QK9502
|
2.9
|
123.5
|
1.0
|
|
H4
|
D:QK9502
|
2.9
|
122.3
|
1.0
|
|
HB3
|
D:TYR213
|
2.9
|
101.4
|
1.0
|
|
HZ
|
D:PHE103
|
3.0
|
81.7
|
1.0
|
|
O
|
D:SER162
|
3.1
|
97.4
|
1.0
|
|
HD11
|
D:ILE206
|
3.2
|
111.2
|
1.0
|
|
HB2
|
D:TYR213
|
3.4
|
101.2
|
1.0
|
|
CE1
|
D:PHE103
|
3.5
|
85.8
|
1.0
|
|
HD2
|
D:TYR213
|
3.5
|
101.2
|
1.0
|
|
CB
|
D:TYR213
|
3.5
|
98.1
|
1.0
|
|
HD12
|
D:ILE215
|
3.6
|
93.4
|
1.0
|
|
CZ
|
D:PHE103
|
3.6
|
80.3
|
1.0
|
|
CD1
|
D:ILE215
|
3.6
|
93.0
|
1.0
|
|
CD2
|
D:TYR213
|
3.8
|
102.2
|
1.0
|
|
CG
|
D:TYR213
|
3.8
|
100.1
|
1.0
|
|
HD11
|
D:ILE215
|
4.0
|
93.1
|
1.0
|
|
CD1
|
D:ILE206
|
4.1
|
114.8
|
1.0
|
|
C9
|
D:QK9502
|
4.1
|
120.6
|
1.0
|
|
C5
|
D:QK9502
|
4.1
|
121.5
|
1.0
|
|
HA3
|
D:GLY161
|
4.2
|
81.0
|
1.0
|
|
HD13
|
D:ILE206
|
4.3
|
111.5
|
1.0
|
|
C
|
D:SER162
|
4.3
|
86.0
|
1.0
|
|
HA
|
D:TYR163
|
4.4
|
88.3
|
1.0
|
|
HD2
|
D:HIS105
|
4.5
|
95.0
|
1.0
|
|
H
|
D:SER162
|
4.6
|
88.9
|
1.0
|
|
N
|
D:SER162
|
4.7
|
80.6
|
1.0
|
|
C4
|
D:QK9502
|
4.7
|
121.2
|
1.0
|
|
CE2
|
D:TYR213
|
4.7
|
97.1
|
1.0
|
|
HD12
|
D:ILE206
|
4.7
|
111.0
|
1.0
|
|
CD1
|
D:TYR213
|
4.7
|
100.7
|
1.0
|
|
CD1
|
D:PHE103
|
4.8
|
81.0
|
1.0
|
|
C
|
D:GLY161
|
4.8
|
77.6
|
1.0
|
|
HG12
|
D:ILE206
|
4.8
|
111.0
|
1.0
|
|
O
|
D:THR214
|
4.9
|
92.7
|
1.0
|
|
CG1
|
D:ILE215
|
4.9
|
91.4
|
1.0
|
|
HG12
|
D:ILE215
|
4.9
|
95.1
|
1.0
|
|
HB2
|
D:HIS105
|
4.9
|
92.8
|
1.0
|
|
CE2
|
D:PHE103
|
4.9
|
82.6
|
1.0
|
|
CA
|
D:GLY161
|
4.9
|
76.2
|
1.0
|
|
CA
|
D:TYR213
|
4.9
|
97.7
|
1.0
|
|
H5
|
D:QK9502
|
5.0
|
121.6
|
1.0
|
|
CG1
|
D:ILE206
|
5.0
|
112.2
|
1.0
|
|
HG13
|
D:ILE206
|
5.0
|
110.7
|
1.0
|
|
Bromine binding site 5 out
of 5 in 8bhs
Go back to
Bromine Binding Sites List in 8bhs
Bromine binding site 5 out
of 5 in the Gaba-A Receptor A5 Homomer - A5V3 - RO4938581
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 5 of Gaba-A Receptor A5 Homomer - A5V3 - RO4938581 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Br502
b:168.0
occ:1.00
|
BR
|
E:QK9502
|
0.0
|
168.0
|
1.0
|
|
C7
|
E:QK9502
|
1.9
|
125.6
|
1.0
|
|
HE1
|
E:PHE103
|
2.8
|
83.6
|
1.0
|
|
C6
|
E:QK9502
|
2.8
|
124.2
|
1.0
|
|
C8
|
E:QK9502
|
2.8
|
124.4
|
1.0
|
|
HD13
|
E:ILE215
|
2.9
|
94.8
|
1.0
|
|
H3
|
E:QK9502
|
2.9
|
123.5
|
1.0
|
|
H4
|
E:QK9502
|
2.9
|
122.3
|
1.0
|
|
HB3
|
E:TYR213
|
2.9
|
101.4
|
1.0
|
|
HZ
|
E:PHE103
|
3.0
|
81.7
|
1.0
|
|
O
|
E:SER162
|
3.1
|
97.4
|
1.0
|
|
HD11
|
E:ILE206
|
3.2
|
111.2
|
1.0
|
|
HB2
|
E:TYR213
|
3.4
|
101.2
|
1.0
|
|
CE1
|
E:PHE103
|
3.5
|
85.8
|
1.0
|
|
HD2
|
E:TYR213
|
3.5
|
101.2
|
1.0
|
|
CB
|
E:TYR213
|
3.5
|
98.1
|
1.0
|
|
HD12
|
E:ILE215
|
3.6
|
93.4
|
1.0
|
|
CZ
|
E:PHE103
|
3.6
|
80.3
|
1.0
|
|
CD1
|
E:ILE215
|
3.6
|
93.0
|
1.0
|
|
CD2
|
E:TYR213
|
3.8
|
102.2
|
1.0
|
|
CG
|
E:TYR213
|
3.8
|
100.1
|
1.0
|
|
HD11
|
E:ILE215
|
4.0
|
93.1
|
1.0
|
|
CD1
|
E:ILE206
|
4.1
|
114.8
|
1.0
|
|
C9
|
E:QK9502
|
4.1
|
120.6
|
1.0
|
|
C5
|
E:QK9502
|
4.1
|
121.5
|
1.0
|
|
HA3
|
E:GLY161
|
4.2
|
81.0
|
1.0
|
|
HD13
|
E:ILE206
|
4.3
|
111.5
|
1.0
|
|
C
|
E:SER162
|
4.3
|
86.0
|
1.0
|
|
HA
|
E:TYR163
|
4.4
|
88.3
|
1.0
|
|
HD2
|
E:HIS105
|
4.5
|
95.0
|
1.0
|
|
H
|
E:SER162
|
4.6
|
88.9
|
1.0
|
|
N
|
E:SER162
|
4.7
|
80.6
|
1.0
|
|
C4
|
E:QK9502
|
4.7
|
121.2
|
1.0
|
|
CE2
|
E:TYR213
|
4.7
|
97.1
|
1.0
|
|
HD12
|
E:ILE206
|
4.7
|
111.0
|
1.0
|
|
CD1
|
E:TYR213
|
4.7
|
100.7
|
1.0
|
|
CD1
|
E:PHE103
|
4.8
|
81.0
|
1.0
|
|
C
|
E:GLY161
|
4.8
|
77.6
|
1.0
|
|
HG12
|
E:ILE206
|
4.8
|
111.0
|
1.0
|
|
O
|
E:THR214
|
4.9
|
92.7
|
1.0
|
|
CG1
|
E:ILE215
|
4.9
|
91.4
|
1.0
|
|
HG12
|
E:ILE215
|
4.9
|
95.1
|
1.0
|
|
HB2
|
E:HIS105
|
4.9
|
92.8
|
1.0
|
|
CE2
|
E:PHE103
|
4.9
|
82.6
|
1.0
|
|
CA
|
E:GLY161
|
4.9
|
76.2
|
1.0
|
|
CA
|
E:TYR213
|
4.9
|
97.7
|
1.0
|
|
H5
|
E:QK9502
|
5.0
|
121.6
|
1.0
|
|
CG1
|
E:ILE206
|
5.0
|
112.2
|
1.0
|
|
HG13
|
E:ILE206
|
5.0
|
110.7
|
1.0
|
|
Reference:
V.B.Kasaragod,
T.M.Malinauskas,
A.A.Wahid,
J.Lengyel,
F.Knoflach,
S.W.Hardwick,
C.F.Jones,
W.N.Chen,
X.Lucas,
K.E.Omari,
D.Y.Chirgadze,
A.R.Aricescu,
G.Cecere,
M.C.Hernandez,
P.S.Miller.
The Molecular Basis of Drug Selectivity For ALPHA5 Subunit-Containing Gabaa Receptors Nat.Struct.Mol.Biol. 2023.
ISSN: ESSN 1545-9985
DOI: 10.1038/S41594-023-01133-1
Page generated: Thu Jul 11 04:54:05 2024
|
