Fluorine in PDB 8bha: Gaba-A Receptor A5 Homomer - A5V3 - Basmisanil - Hr
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Gaba-A Receptor A5 Homomer - A5V3 - Basmisanil - Hr
(pdb code 8bha). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the
Gaba-A Receptor A5 Homomer - A5V3 - Basmisanil - Hr, PDB code: 8bha:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
Fluorine binding site 1 out
of 5 in 8bha
Go back to
Fluorine Binding Sites List in 8bha
Fluorine binding site 1 out
of 5 in the Gaba-A Receptor A5 Homomer - A5V3 - Basmisanil - Hr
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Gaba-A Receptor A5 Homomer - A5V3 - Basmisanil - Hr within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F502
b:105.2
occ:1.00
|
F
|
A:QI0502
|
0.0
|
105.2
|
1.0
|
|
C7
|
A:QI0502
|
1.4
|
99.3
|
1.0
|
|
C6
|
A:QI0502
|
2.3
|
98.3
|
1.0
|
|
C8
|
A:QI0502
|
2.3
|
101.9
|
1.0
|
|
H5
|
A:QI0502
|
2.6
|
101.1
|
1.0
|
|
H4
|
A:QI0502
|
2.6
|
99.7
|
1.0
|
|
HE1
|
A:HIS105
|
2.8
|
74.2
|
1.0
|
|
O
|
A:SER162
|
3.0
|
81.1
|
1.0
|
|
HE1
|
A:PHE103
|
3.0
|
66.0
|
1.0
|
|
HZ
|
A:PHE103
|
3.2
|
65.8
|
1.0
|
|
HA
|
A:TYR163
|
3.3
|
71.3
|
1.0
|
|
CE1
|
A:HIS105
|
3.6
|
76.8
|
1.0
|
|
C9
|
A:QI0502
|
3.6
|
102.5
|
1.0
|
|
C5
|
A:QI0502
|
3.6
|
97.6
|
1.0
|
|
CD2
|
A:TYR213
|
3.6
|
78.9
|
1.0
|
|
CE1
|
A:PHE103
|
3.7
|
64.3
|
1.0
|
|
HD2
|
A:TYR213
|
3.8
|
81.4
|
1.0
|
|
CG
|
A:TYR213
|
3.8
|
79.4
|
1.0
|
|
CZ
|
A:PHE103
|
3.8
|
62.9
|
1.0
|
|
CE2
|
A:TYR213
|
4.0
|
80.3
|
1.0
|
|
HD11
|
A:ILE206
|
4.0
|
84.9
|
1.0
|
|
HB3
|
A:TYR213
|
4.1
|
81.7
|
1.0
|
|
HB2
|
A:TYR213
|
4.1
|
83.2
|
1.0
|
|
C4
|
A:QI0502
|
4.1
|
98.2
|
1.0
|
|
C
|
A:SER162
|
4.1
|
71.1
|
1.0
|
|
CA
|
A:TYR163
|
4.2
|
65.7
|
1.0
|
|
O
|
A:TYR163
|
4.2
|
77.5
|
1.0
|
|
CD1
|
A:TYR213
|
4.2
|
82.4
|
1.0
|
|
NE2
|
A:HIS105
|
4.2
|
74.2
|
1.0
|
|
CB
|
A:TYR213
|
4.2
|
80.2
|
1.0
|
|
HE2
|
A:TYR213
|
4.3
|
81.3
|
1.0
|
|
H11
|
A:QI0502
|
4.4
|
102.2
|
1.0
|
|
CZ
|
A:TYR213
|
4.4
|
80.9
|
1.0
|
|
HD13
|
A:ILE215
|
4.5
|
84.3
|
1.0
|
|
H6
|
A:QI0502
|
4.5
|
101.5
|
1.0
|
|
H3
|
A:QI0502
|
4.5
|
100.5
|
1.0
|
|
CE1
|
A:TYR213
|
4.5
|
83.2
|
1.0
|
|
C
|
A:TYR163
|
4.5
|
68.6
|
1.0
|
|
ND1
|
A:HIS105
|
4.6
|
79.5
|
1.0
|
|
N
|
A:TYR163
|
4.6
|
59.5
|
1.0
|
|
HD1
|
A:TYR213
|
4.7
|
83.2
|
1.0
|
|
HD1
|
A:HIS105
|
4.7
|
74.6
|
1.0
|
|
HG21
|
A:THR208
|
4.8
|
94.0
|
1.0
|
|
CD1
|
A:ILE206
|
4.9
|
84.8
|
1.0
|
|
CD1
|
A:PHE103
|
5.0
|
65.4
|
1.0
|
|
HD2
|
A:TYR163
|
5.0
|
70.7
|
1.0
|
|
Fluorine binding site 2 out
of 5 in 8bha
Go back to
Fluorine Binding Sites List in 8bha
Fluorine binding site 2 out
of 5 in the Gaba-A Receptor A5 Homomer - A5V3 - Basmisanil - Hr
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Gaba-A Receptor A5 Homomer - A5V3 - Basmisanil - Hr within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F502
b:105.2
occ:1.00
|
F
|
B:QI0502
|
0.0
|
105.2
|
1.0
|
|
C7
|
B:QI0502
|
1.4
|
99.3
|
1.0
|
|
C6
|
B:QI0502
|
2.3
|
98.3
|
1.0
|
|
C8
|
B:QI0502
|
2.3
|
101.9
|
1.0
|
|
H5
|
B:QI0502
|
2.6
|
101.1
|
1.0
|
|
H4
|
B:QI0502
|
2.6
|
99.7
|
1.0
|
|
HE1
|
B:HIS105
|
2.8
|
74.2
|
1.0
|
|
O
|
B:SER162
|
3.0
|
81.1
|
1.0
|
|
HE1
|
B:PHE103
|
3.0
|
66.0
|
1.0
|
|
HZ
|
B:PHE103
|
3.2
|
65.8
|
1.0
|
|
HA
|
B:TYR163
|
3.3
|
71.3
|
1.0
|
|
CE1
|
B:HIS105
|
3.6
|
76.8
|
1.0
|
|
C5
|
B:QI0502
|
3.6
|
97.6
|
1.0
|
|
C9
|
B:QI0502
|
3.6
|
102.5
|
1.0
|
|
CD2
|
B:TYR213
|
3.6
|
78.9
|
1.0
|
|
CE1
|
B:PHE103
|
3.7
|
64.3
|
1.0
|
|
HD2
|
B:TYR213
|
3.8
|
81.4
|
1.0
|
|
CG
|
B:TYR213
|
3.8
|
79.4
|
1.0
|
|
CZ
|
B:PHE103
|
3.8
|
62.9
|
1.0
|
|
CE2
|
B:TYR213
|
4.0
|
80.3
|
1.0
|
|
HD11
|
B:ILE206
|
4.0
|
84.9
|
1.0
|
|
HB3
|
B:TYR213
|
4.1
|
81.7
|
1.0
|
|
HB2
|
B:TYR213
|
4.1
|
83.2
|
1.0
|
|
C4
|
B:QI0502
|
4.1
|
98.2
|
1.0
|
|
C
|
B:SER162
|
4.1
|
71.1
|
1.0
|
|
CA
|
B:TYR163
|
4.2
|
65.7
|
1.0
|
|
O
|
B:TYR163
|
4.2
|
77.5
|
1.0
|
|
CD1
|
B:TYR213
|
4.2
|
82.4
|
1.0
|
|
NE2
|
B:HIS105
|
4.2
|
74.2
|
1.0
|
|
CB
|
B:TYR213
|
4.2
|
80.2
|
1.0
|
|
HE2
|
B:TYR213
|
4.3
|
81.3
|
1.0
|
|
H11
|
B:QI0502
|
4.4
|
102.2
|
1.0
|
|
CZ
|
B:TYR213
|
4.4
|
80.9
|
1.0
|
|
HD13
|
B:ILE215
|
4.5
|
84.3
|
1.0
|
|
H6
|
B:QI0502
|
4.5
|
101.5
|
1.0
|
|
H3
|
B:QI0502
|
4.5
|
100.5
|
1.0
|
|
CE1
|
B:TYR213
|
4.5
|
83.2
|
1.0
|
|
C
|
B:TYR163
|
4.5
|
68.6
|
1.0
|
|
ND1
|
B:HIS105
|
4.6
|
79.5
|
1.0
|
|
N
|
B:TYR163
|
4.6
|
59.5
|
1.0
|
|
HD1
|
B:TYR213
|
4.7
|
83.2
|
1.0
|
|
HD1
|
B:HIS105
|
4.7
|
74.6
|
1.0
|
|
HG21
|
B:THR208
|
4.8
|
94.0
|
1.0
|
|
CD1
|
B:ILE206
|
4.9
|
84.8
|
1.0
|
|
CD1
|
B:PHE103
|
5.0
|
65.4
|
1.0
|
|
HD2
|
B:TYR163
|
5.0
|
70.7
|
1.0
|
|
Fluorine binding site 3 out
of 5 in 8bha
Go back to
Fluorine Binding Sites List in 8bha
Fluorine binding site 3 out
of 5 in the Gaba-A Receptor A5 Homomer - A5V3 - Basmisanil - Hr
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Gaba-A Receptor A5 Homomer - A5V3 - Basmisanil - Hr within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F502
b:105.2
occ:1.00
|
F
|
C:QI0502
|
0.0
|
105.2
|
1.0
|
|
C7
|
C:QI0502
|
1.4
|
99.3
|
1.0
|
|
C6
|
C:QI0502
|
2.3
|
98.3
|
1.0
|
|
C8
|
C:QI0502
|
2.3
|
101.9
|
1.0
|
|
H5
|
C:QI0502
|
2.6
|
101.1
|
1.0
|
|
H4
|
C:QI0502
|
2.6
|
99.7
|
1.0
|
|
HE1
|
C:HIS105
|
2.8
|
74.2
|
1.0
|
|
O
|
C:SER162
|
3.0
|
81.1
|
1.0
|
|
HE1
|
C:PHE103
|
3.0
|
66.0
|
1.0
|
|
HZ
|
C:PHE103
|
3.2
|
65.8
|
1.0
|
|
HA
|
C:TYR163
|
3.3
|
71.3
|
1.0
|
|
CE1
|
C:HIS105
|
3.6
|
76.8
|
1.0
|
|
C5
|
C:QI0502
|
3.6
|
97.6
|
1.0
|
|
C9
|
C:QI0502
|
3.6
|
102.5
|
1.0
|
|
CD2
|
C:TYR213
|
3.6
|
78.9
|
1.0
|
|
CE1
|
C:PHE103
|
3.7
|
64.3
|
1.0
|
|
HD2
|
C:TYR213
|
3.8
|
81.4
|
1.0
|
|
CG
|
C:TYR213
|
3.8
|
79.4
|
1.0
|
|
CZ
|
C:PHE103
|
3.8
|
62.9
|
1.0
|
|
CE2
|
C:TYR213
|
4.0
|
80.3
|
1.0
|
|
HD11
|
C:ILE206
|
4.0
|
84.9
|
1.0
|
|
HB3
|
C:TYR213
|
4.1
|
81.7
|
1.0
|
|
HB2
|
C:TYR213
|
4.1
|
83.2
|
1.0
|
|
C4
|
C:QI0502
|
4.1
|
98.2
|
1.0
|
|
C
|
C:SER162
|
4.1
|
71.1
|
1.0
|
|
CA
|
C:TYR163
|
4.2
|
65.7
|
1.0
|
|
O
|
C:TYR163
|
4.2
|
77.5
|
1.0
|
|
CD1
|
C:TYR213
|
4.2
|
82.4
|
1.0
|
|
NE2
|
C:HIS105
|
4.2
|
74.2
|
1.0
|
|
CB
|
C:TYR213
|
4.3
|
80.2
|
1.0
|
|
HE2
|
C:TYR213
|
4.3
|
81.3
|
1.0
|
|
H11
|
C:QI0502
|
4.4
|
102.2
|
1.0
|
|
CZ
|
C:TYR213
|
4.4
|
80.9
|
1.0
|
|
HD13
|
C:ILE215
|
4.5
|
84.3
|
1.0
|
|
H6
|
C:QI0502
|
4.5
|
101.5
|
1.0
|
|
H3
|
C:QI0502
|
4.5
|
100.5
|
1.0
|
|
CE1
|
C:TYR213
|
4.5
|
83.2
|
1.0
|
|
C
|
C:TYR163
|
4.5
|
68.6
|
1.0
|
|
ND1
|
C:HIS105
|
4.6
|
79.5
|
1.0
|
|
N
|
C:TYR163
|
4.6
|
59.5
|
1.0
|
|
HD1
|
C:TYR213
|
4.7
|
83.2
|
1.0
|
|
HD1
|
C:HIS105
|
4.7
|
74.6
|
1.0
|
|
HG21
|
C:THR208
|
4.8
|
94.0
|
1.0
|
|
CD1
|
C:ILE206
|
4.9
|
84.8
|
1.0
|
|
CD1
|
C:PHE103
|
5.0
|
65.4
|
1.0
|
|
HD2
|
C:TYR163
|
5.0
|
70.7
|
1.0
|
|
Fluorine binding site 4 out
of 5 in 8bha
Go back to
Fluorine Binding Sites List in 8bha
Fluorine binding site 4 out
of 5 in the Gaba-A Receptor A5 Homomer - A5V3 - Basmisanil - Hr
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Gaba-A Receptor A5 Homomer - A5V3 - Basmisanil - Hr within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F502
b:105.2
occ:1.00
|
F
|
D:QI0502
|
0.0
|
105.2
|
1.0
|
|
C7
|
D:QI0502
|
1.4
|
99.3
|
1.0
|
|
C8
|
D:QI0502
|
2.3
|
101.9
|
1.0
|
|
C6
|
D:QI0502
|
2.3
|
98.3
|
1.0
|
|
H5
|
D:QI0502
|
2.6
|
101.1
|
1.0
|
|
H4
|
D:QI0502
|
2.6
|
99.7
|
1.0
|
|
HE1
|
D:HIS105
|
2.8
|
74.2
|
1.0
|
|
O
|
D:SER162
|
3.0
|
81.1
|
1.0
|
|
HE1
|
D:PHE103
|
3.0
|
66.0
|
1.0
|
|
HZ
|
D:PHE103
|
3.2
|
65.8
|
1.0
|
|
HA
|
D:TYR163
|
3.3
|
71.3
|
1.0
|
|
CE1
|
D:HIS105
|
3.6
|
76.8
|
1.0
|
|
C5
|
D:QI0502
|
3.6
|
97.6
|
1.0
|
|
C9
|
D:QI0502
|
3.6
|
102.5
|
1.0
|
|
CD2
|
D:TYR213
|
3.6
|
78.9
|
1.0
|
|
CE1
|
D:PHE103
|
3.7
|
64.3
|
1.0
|
|
HD2
|
D:TYR213
|
3.8
|
81.4
|
1.0
|
|
CG
|
D:TYR213
|
3.8
|
79.4
|
1.0
|
|
CZ
|
D:PHE103
|
3.8
|
62.9
|
1.0
|
|
CE2
|
D:TYR213
|
4.0
|
80.3
|
1.0
|
|
HD11
|
D:ILE206
|
4.0
|
84.9
|
1.0
|
|
HB3
|
D:TYR213
|
4.1
|
81.7
|
1.0
|
|
HB2
|
D:TYR213
|
4.1
|
83.2
|
1.0
|
|
C4
|
D:QI0502
|
4.1
|
98.2
|
1.0
|
|
C
|
D:SER162
|
4.1
|
71.1
|
1.0
|
|
CA
|
D:TYR163
|
4.2
|
65.7
|
1.0
|
|
O
|
D:TYR163
|
4.2
|
77.5
|
1.0
|
|
CD1
|
D:TYR213
|
4.2
|
82.4
|
1.0
|
|
NE2
|
D:HIS105
|
4.2
|
74.2
|
1.0
|
|
CB
|
D:TYR213
|
4.2
|
80.2
|
1.0
|
|
HE2
|
D:TYR213
|
4.3
|
81.3
|
1.0
|
|
H11
|
D:QI0502
|
4.4
|
102.2
|
1.0
|
|
CZ
|
D:TYR213
|
4.4
|
80.9
|
1.0
|
|
HD13
|
D:ILE215
|
4.5
|
84.3
|
1.0
|
|
H6
|
D:QI0502
|
4.5
|
101.5
|
1.0
|
|
H3
|
D:QI0502
|
4.5
|
100.5
|
1.0
|
|
CE1
|
D:TYR213
|
4.5
|
83.2
|
1.0
|
|
C
|
D:TYR163
|
4.5
|
68.6
|
1.0
|
|
ND1
|
D:HIS105
|
4.6
|
79.5
|
1.0
|
|
N
|
D:TYR163
|
4.6
|
59.5
|
1.0
|
|
HD1
|
D:TYR213
|
4.7
|
83.2
|
1.0
|
|
HD1
|
D:HIS105
|
4.7
|
74.6
|
1.0
|
|
HG21
|
D:THR208
|
4.8
|
94.0
|
1.0
|
|
CD1
|
D:ILE206
|
4.9
|
84.8
|
1.0
|
|
CD1
|
D:PHE103
|
5.0
|
65.4
|
1.0
|
|
HD2
|
D:TYR163
|
5.0
|
70.7
|
1.0
|
|
Fluorine binding site 5 out
of 5 in 8bha
Go back to
Fluorine Binding Sites List in 8bha
Fluorine binding site 5 out
of 5 in the Gaba-A Receptor A5 Homomer - A5V3 - Basmisanil - Hr
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Gaba-A Receptor A5 Homomer - A5V3 - Basmisanil - Hr within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:F502
b:105.2
occ:1.00
|
F
|
E:QI0502
|
0.0
|
105.2
|
1.0
|
|
C7
|
E:QI0502
|
1.4
|
99.3
|
1.0
|
|
C6
|
E:QI0502
|
2.3
|
98.3
|
1.0
|
|
C8
|
E:QI0502
|
2.3
|
101.9
|
1.0
|
|
H5
|
E:QI0502
|
2.6
|
101.1
|
1.0
|
|
H4
|
E:QI0502
|
2.6
|
99.7
|
1.0
|
|
HE1
|
E:HIS105
|
2.8
|
74.2
|
1.0
|
|
O
|
E:SER162
|
3.0
|
81.1
|
1.0
|
|
HE1
|
E:PHE103
|
3.0
|
66.0
|
1.0
|
|
HZ
|
E:PHE103
|
3.2
|
65.8
|
1.0
|
|
HA
|
E:TYR163
|
3.3
|
71.3
|
1.0
|
|
CE1
|
E:HIS105
|
3.6
|
76.8
|
1.0
|
|
C5
|
E:QI0502
|
3.6
|
97.6
|
1.0
|
|
C9
|
E:QI0502
|
3.6
|
102.5
|
1.0
|
|
CD2
|
E:TYR213
|
3.6
|
78.9
|
1.0
|
|
CE1
|
E:PHE103
|
3.7
|
64.3
|
1.0
|
|
HD2
|
E:TYR213
|
3.8
|
81.4
|
1.0
|
|
CG
|
E:TYR213
|
3.8
|
79.4
|
1.0
|
|
CZ
|
E:PHE103
|
3.8
|
62.9
|
1.0
|
|
CE2
|
E:TYR213
|
4.0
|
80.3
|
1.0
|
|
HD11
|
E:ILE206
|
4.0
|
84.9
|
1.0
|
|
HB3
|
E:TYR213
|
4.1
|
81.7
|
1.0
|
|
HB2
|
E:TYR213
|
4.1
|
83.2
|
1.0
|
|
C4
|
E:QI0502
|
4.1
|
98.2
|
1.0
|
|
C
|
E:SER162
|
4.1
|
71.1
|
1.0
|
|
CA
|
E:TYR163
|
4.2
|
65.7
|
1.0
|
|
O
|
E:TYR163
|
4.2
|
77.5
|
1.0
|
|
CD1
|
E:TYR213
|
4.2
|
82.4
|
1.0
|
|
NE2
|
E:HIS105
|
4.2
|
74.2
|
1.0
|
|
CB
|
E:TYR213
|
4.2
|
80.2
|
1.0
|
|
HE2
|
E:TYR213
|
4.3
|
81.3
|
1.0
|
|
H11
|
E:QI0502
|
4.4
|
102.2
|
1.0
|
|
CZ
|
E:TYR213
|
4.4
|
80.9
|
1.0
|
|
HD13
|
E:ILE215
|
4.5
|
84.3
|
1.0
|
|
H6
|
E:QI0502
|
4.5
|
101.5
|
1.0
|
|
H3
|
E:QI0502
|
4.5
|
100.5
|
1.0
|
|
CE1
|
E:TYR213
|
4.5
|
83.2
|
1.0
|
|
C
|
E:TYR163
|
4.5
|
68.6
|
1.0
|
|
ND1
|
E:HIS105
|
4.6
|
79.5
|
1.0
|
|
N
|
E:TYR163
|
4.6
|
59.5
|
1.0
|
|
HD1
|
E:TYR213
|
4.7
|
83.2
|
1.0
|
|
HD1
|
E:HIS105
|
4.7
|
74.6
|
1.0
|
|
HG21
|
E:THR208
|
4.8
|
94.0
|
1.0
|
|
CD1
|
E:ILE206
|
4.9
|
84.8
|
1.0
|
|
CD1
|
E:PHE103
|
5.0
|
65.4
|
1.0
|
|
HD2
|
E:TYR163
|
5.0
|
70.7
|
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: Fri Aug 2 16:50:10 2024
|
