Fluorine in PDB 2xxh: Crystal Structure of 1-(4-(2-Oxo-2-(1-Pyrrolidinyl)Ethyl)Phenyl)-3- (Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazole in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 1.5A Resolution.
Protein crystallography data
The structure of Crystal Structure of 1-(4-(2-Oxo-2-(1-Pyrrolidinyl)Ethyl)Phenyl)-3- (Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazole in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 1.5A Resolution., PDB code: 2xxh
was solved by
S.E.Ward,
M.Harries,
L.Aldegheri,
N.E.Austin,
S.Ballantine,
E.Ballini,
D.M.Bradley,
B.D.Bax,
B.P.Clarke,
A.J.Harris,
S.A.Harrison,
R.A.Melarange,
C.Mookherjee,
J.Mosley,
G.Dalnegro,
B.Oliosi,
K.J.Smith,
K.M.Thewlis,
P.M.Woollard,
S.P.Yusaf,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
20.00 /
1.50
|
Space group
|
P 21 21 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
114.374,
163.583,
47.481,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
19.367 /
21.757
|
Other elements in 2xxh:
The structure of Crystal Structure of 1-(4-(2-Oxo-2-(1-Pyrrolidinyl)Ethyl)Phenyl)-3- (Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazole in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 1.5A Resolution. also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of 1-(4-(2-Oxo-2-(1-Pyrrolidinyl)Ethyl)Phenyl)-3- (Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazole in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 1.5A Resolution.
(pdb code 2xxh). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the
Crystal Structure of 1-(4-(2-Oxo-2-(1-Pyrrolidinyl)Ethyl)Phenyl)-3- (Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazole in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 1.5A Resolution., PDB code: 2xxh:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
Fluorine binding site 1 out
of 9 in 2xxh
Go back to
Fluorine Binding Sites List in 2xxh
Fluorine binding site 1 out
of 9 in the Crystal Structure of 1-(4-(2-Oxo-2-(1-Pyrrolidinyl)Ethyl)Phenyl)-3- (Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazole in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 1.5A Resolution.
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 1-(4-(2-Oxo-2-(1-Pyrrolidinyl)Ethyl)Phenyl)-3- (Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazole in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 1.5A Resolution. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F310
b:21.9
occ:0.50
|
F1
|
A:1NG310
|
0.0
|
21.9
|
0.5
|
O
|
A:HOH2173
|
0.9
|
29.1
|
0.5
|
C2
|
A:1NG310
|
1.3
|
21.1
|
0.5
|
F3
|
A:1NG310
|
2.1
|
23.6
|
0.5
|
F4
|
A:1NG310
|
2.2
|
25.9
|
0.5
|
C5
|
A:1NG310
|
2.4
|
18.1
|
0.5
|
O
|
C:HOH2149
|
2.8
|
34.8
|
0.5
|
N6
|
A:1NG310
|
2.9
|
17.0
|
0.5
|
O
|
C:HOH2059
|
3.0
|
16.5
|
0.5
|
C13
|
A:1NG310
|
3.5
|
19.6
|
0.5
|
CB
|
A:LYS104
|
3.5
|
16.3
|
1.0
|
O20
|
A:1NG310
|
3.7
|
26.7
|
0.5
|
CD2
|
A:LEU239
|
3.8
|
21.0
|
1.0
|
CG2
|
C:ILE92
|
3.8
|
15.4
|
1.0
|
CD
|
A:PRO105
|
3.9
|
14.4
|
1.0
|
CG
|
A:LYS104
|
3.9
|
19.7
|
1.0
|
CD
|
A:LYS104
|
3.9
|
23.5
|
1.0
|
CD1
|
C:ILE92
|
4.0
|
14.7
|
1.0
|
N7
|
A:1NG310
|
4.1
|
18.6
|
0.5
|
CB
|
C:ILE92
|
4.2
|
13.7
|
1.0
|
C12
|
A:1NG310
|
4.2
|
16.7
|
0.5
|
N
|
A:PRO105
|
4.4
|
13.5
|
1.0
|
C8
|
A:1NG310
|
4.5
|
17.1
|
0.5
|
O
|
A:PRO105
|
4.5
|
14.8
|
1.0
|
CA
|
A:LYS104
|
4.5
|
14.6
|
1.0
|
CG
|
A:PRO105
|
4.6
|
18.7
|
1.0
|
CG
|
C:PRO105
|
4.6
|
17.2
|
1.0
|
CG1
|
C:ILE92
|
4.7
|
13.0
|
1.0
|
C
|
A:LYS104
|
4.7
|
12.5
|
1.0
|
CD
|
C:PRO105
|
4.8
|
13.9
|
1.0
|
N
|
C:GLY219
|
4.9
|
13.4
|
1.0
|
CE
|
A:LYS104
|
4.9
|
24.6
|
1.0
|
|
Fluorine binding site 2 out
of 9 in 2xxh
Go back to
Fluorine Binding Sites List in 2xxh
Fluorine binding site 2 out
of 9 in the Crystal Structure of 1-(4-(2-Oxo-2-(1-Pyrrolidinyl)Ethyl)Phenyl)-3- (Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazole in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 1.5A Resolution.
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 1-(4-(2-Oxo-2-(1-Pyrrolidinyl)Ethyl)Phenyl)-3- (Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazole in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 1.5A Resolution. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F310
b:23.6
occ:0.50
|
F3
|
A:1NG310
|
0.0
|
23.6
|
0.5
|
O
|
C:HOH2059
|
1.2
|
16.5
|
0.5
|
C2
|
A:1NG310
|
1.3
|
21.1
|
0.5
|
O
|
A:HOH2173
|
1.7
|
29.1
|
0.5
|
F1
|
A:1NG310
|
2.1
|
21.9
|
0.5
|
F4
|
A:1NG310
|
2.1
|
25.9
|
0.5
|
C5
|
A:1NG310
|
2.3
|
18.1
|
0.5
|
N6
|
A:1NG310
|
2.8
|
17.0
|
0.5
|
N
|
C:GLY219
|
2.9
|
13.4
|
1.0
|
CB
|
C:ILE92
|
3.5
|
13.7
|
1.0
|
O20
|
A:1NG310
|
3.5
|
26.7
|
0.5
|
CA
|
C:GLY219
|
3.5
|
13.3
|
1.0
|
C13
|
A:1NG310
|
3.6
|
19.6
|
0.5
|
O
|
C:HOH2149
|
3.7
|
34.8
|
0.5
|
O
|
C:GLY219
|
3.7
|
12.9
|
1.0
|
C
|
C:LYS218
|
3.7
|
14.3
|
1.0
|
CD1
|
C:ILE92
|
3.8
|
14.7
|
1.0
|
CA
|
C:LYS218
|
3.9
|
15.7
|
1.0
|
CG2
|
C:ILE92
|
3.9
|
15.4
|
1.0
|
CB
|
C:LYS218
|
3.9
|
16.5
|
1.0
|
C
|
C:GLY219
|
4.0
|
12.7
|
1.0
|
N7
|
A:1NG310
|
4.1
|
18.6
|
0.5
|
O
|
C:ILE92
|
4.1
|
14.6
|
1.0
|
CG1
|
C:ILE92
|
4.2
|
13.0
|
1.0
|
C12
|
A:1NG310
|
4.3
|
16.7
|
0.5
|
C8
|
A:1NG310
|
4.4
|
17.1
|
0.5
|
CA
|
C:ILE92
|
4.6
|
13.2
|
1.0
|
C
|
C:ILE92
|
4.7
|
14.2
|
1.0
|
C19
|
A:1NG310
|
4.7
|
20.8
|
0.5
|
O
|
C:LYS218
|
4.8
|
14.7
|
1.0
|
CD2
|
A:LEU239
|
4.8
|
21.0
|
1.0
|
N
|
C:ILE92
|
4.8
|
12.3
|
1.0
|
|
Fluorine binding site 3 out
of 9 in 2xxh
Go back to
Fluorine Binding Sites List in 2xxh
Fluorine binding site 3 out
of 9 in the Crystal Structure of 1-(4-(2-Oxo-2-(1-Pyrrolidinyl)Ethyl)Phenyl)-3- (Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazole in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 1.5A Resolution.
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 1-(4-(2-Oxo-2-(1-Pyrrolidinyl)Ethyl)Phenyl)-3- (Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazole in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 1.5A Resolution. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F310
b:25.9
occ:0.50
|
F4
|
A:1NG310
|
0.0
|
25.9
|
0.5
|
C2
|
A:1NG310
|
1.3
|
21.1
|
0.5
|
O
|
C:HOH2149
|
2.0
|
34.8
|
0.5
|
O
|
C:HOH2059
|
2.1
|
16.5
|
0.5
|
F3
|
A:1NG310
|
2.1
|
23.6
|
0.5
|
F1
|
A:1NG310
|
2.2
|
21.9
|
0.5
|
C5
|
A:1NG310
|
2.3
|
18.1
|
0.5
|
O
|
A:HOH2173
|
2.5
|
29.1
|
0.5
|
C13
|
A:1NG310
|
2.9
|
19.6
|
0.5
|
C12
|
A:1NG310
|
2.9
|
16.7
|
0.5
|
O20
|
A:1NG310
|
3.1
|
26.7
|
0.5
|
CD2
|
A:LEU239
|
3.5
|
21.0
|
1.0
|
N6
|
A:1NG310
|
3.5
|
17.0
|
0.5
|
C19
|
A:1NG310
|
4.2
|
20.8
|
0.5
|
C8
|
A:1NG310
|
4.2
|
17.1
|
0.5
|
OG
|
A:SER242
|
4.2
|
20.1
|
1.0
|
CB
|
C:LYS218
|
4.4
|
16.5
|
1.0
|
CA
|
C:LYS218
|
4.4
|
15.7
|
1.0
|
N7
|
A:1NG310
|
4.4
|
18.6
|
0.5
|
C11
|
A:1NG310
|
4.5
|
19.0
|
0.5
|
O
|
C:ILE92
|
4.5
|
14.6
|
1.0
|
CG2
|
C:ILE92
|
4.5
|
15.4
|
1.0
|
N
|
C:GLY219
|
4.6
|
13.4
|
1.0
|
C25
|
A:1NG310
|
4.6
|
22.8
|
0.5
|
O
|
A:PRO105
|
4.6
|
14.8
|
1.0
|
CB
|
A:SER242
|
4.8
|
15.4
|
1.0
|
CB
|
C:ILE92
|
4.8
|
13.7
|
1.0
|
O
|
A:HOH2153
|
4.8
|
24.3
|
1.0
|
N21
|
A:1NG310
|
4.9
|
23.1
|
0.5
|
C
|
C:LYS218
|
4.9
|
14.3
|
1.0
|
CB
|
A:LYS104
|
5.0
|
16.3
|
1.0
|
CG
|
A:LEU239
|
5.0
|
18.1
|
1.0
|
|
Fluorine binding site 4 out
of 9 in 2xxh
Go back to
Fluorine Binding Sites List in 2xxh
Fluorine binding site 4 out
of 9 in the Crystal Structure of 1-(4-(2-Oxo-2-(1-Pyrrolidinyl)Ethyl)Phenyl)-3- (Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazole in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 1.5A Resolution.
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 1-(4-(2-Oxo-2-(1-Pyrrolidinyl)Ethyl)Phenyl)-3- (Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazole in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 1.5A Resolution. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F310
b:20.4
occ:0.50
|
F1
|
A:1NG310
|
0.0
|
20.4
|
0.5
|
O
|
C:HOH2148
|
0.9
|
26.6
|
0.5
|
C2
|
A:1NG310
|
1.3
|
19.2
|
0.5
|
O
|
A:HOH2174
|
1.5
|
25.9
|
0.5
|
F4
|
A:1NG310
|
2.1
|
23.2
|
0.5
|
F3
|
A:1NG310
|
2.2
|
20.6
|
0.5
|
C5
|
A:1NG310
|
2.3
|
15.1
|
0.5
|
O
|
A:HOH2140
|
2.8
|
18.7
|
0.5
|
N6
|
A:1NG310
|
3.0
|
12.8
|
0.5
|
C13
|
A:1NG310
|
3.4
|
14.2
|
0.5
|
O20
|
A:1NG310
|
3.6
|
32.8
|
0.5
|
CB
|
C:LYS104
|
3.6
|
15.6
|
1.0
|
CD2
|
C:LEU239
|
3.9
|
21.3
|
1.0
|
CG2
|
A:ILE92
|
4.0
|
13.7
|
1.0
|
CD
|
C:PRO105
|
4.0
|
13.9
|
1.0
|
CD
|
C:LYS104
|
4.0
|
18.9
|
1.0
|
CG
|
C:LYS104
|
4.0
|
18.6
|
1.0
|
C12
|
A:1NG310
|
4.0
|
10.4
|
0.5
|
CD1
|
A:ILE92
|
4.1
|
14.4
|
1.0
|
N7
|
A:1NG310
|
4.2
|
13.9
|
0.5
|
O
|
C:PRO105
|
4.2
|
15.8
|
1.0
|
CB
|
A:ILE92
|
4.3
|
14.1
|
1.0
|
CG
|
C:PRO105
|
4.3
|
17.2
|
1.0
|
N
|
C:PRO105
|
4.4
|
13.5
|
1.0
|
C8
|
A:1NG310
|
4.4
|
14.1
|
0.5
|
CG
|
A:PRO105
|
4.6
|
18.7
|
1.0
|
CA
|
C:LYS104
|
4.6
|
13.8
|
1.0
|
C19
|
A:1NG310
|
4.7
|
31.2
|
0.5
|
C
|
C:LYS104
|
4.8
|
13.9
|
1.0
|
CG1
|
A:ILE92
|
4.8
|
12.2
|
1.0
|
N
|
A:GLY219
|
4.9
|
13.3
|
1.0
|
CD
|
A:PRO105
|
5.0
|
14.4
|
1.0
|
CE
|
C:LYS104
|
5.0
|
22.5
|
1.0
|
|
Fluorine binding site 5 out
of 9 in 2xxh
Go back to
Fluorine Binding Sites List in 2xxh
Fluorine binding site 5 out
of 9 in the Crystal Structure of 1-(4-(2-Oxo-2-(1-Pyrrolidinyl)Ethyl)Phenyl)-3- (Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazole in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 1.5A Resolution.
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 1-(4-(2-Oxo-2-(1-Pyrrolidinyl)Ethyl)Phenyl)-3- (Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazole in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 1.5A Resolution. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F310
b:20.6
occ:0.50
|
F3
|
A:1NG310
|
0.0
|
20.6
|
0.5
|
O
|
A:HOH2140
|
1.2
|
18.7
|
0.5
|
C2
|
A:1NG310
|
1.3
|
19.2
|
0.5
|
O
|
C:HOH2148
|
1.9
|
26.6
|
0.5
|
F4
|
A:1NG310
|
2.1
|
23.2
|
0.5
|
F1
|
A:1NG310
|
2.2
|
20.4
|
0.5
|
C5
|
A:1NG310
|
2.3
|
15.1
|
0.5
|
N6
|
A:1NG310
|
2.7
|
12.8
|
0.5
|
N
|
A:GLY219
|
2.9
|
13.3
|
1.0
|
O
|
A:HOH2174
|
3.0
|
25.9
|
0.5
|
CA
|
A:GLY219
|
3.5
|
13.5
|
1.0
|
CB
|
A:ILE92
|
3.5
|
14.1
|
1.0
|
C13
|
A:1NG310
|
3.6
|
14.2
|
0.5
|
C
|
A:LYS218
|
3.7
|
13.0
|
1.0
|
CD1
|
A:ILE92
|
3.7
|
14.4
|
1.0
|
O
|
A:GLY219
|
3.7
|
12.1
|
1.0
|
CA
|
A:LYS218
|
3.8
|
15.4
|
1.0
|
CB
|
A:LYS218
|
3.9
|
16.8
|
1.0
|
CG2
|
A:ILE92
|
3.9
|
13.7
|
1.0
|
O20
|
A:1NG310
|
3.9
|
32.8
|
0.5
|
C
|
A:GLY219
|
4.0
|
11.7
|
1.0
|
N7
|
A:1NG310
|
4.0
|
13.9
|
0.5
|
CG1
|
A:ILE92
|
4.1
|
12.2
|
1.0
|
O
|
A:ILE92
|
4.2
|
16.5
|
1.0
|
C12
|
A:1NG310
|
4.4
|
10.4
|
0.5
|
C8
|
A:1NG310
|
4.5
|
14.1
|
0.5
|
C19
|
A:1NG310
|
4.6
|
31.2
|
0.5
|
CA
|
A:ILE92
|
4.6
|
12.3
|
1.0
|
O
|
A:LYS218
|
4.7
|
13.9
|
1.0
|
CG
|
A:PRO105
|
4.7
|
18.7
|
1.0
|
C
|
A:ILE92
|
4.8
|
14.4
|
1.0
|
N
|
A:ILE92
|
4.8
|
11.4
|
1.0
|
C16
|
A:1NG310
|
4.9
|
22.9
|
0.5
|
CD2
|
C:LEU239
|
5.0
|
21.3
|
1.0
|
|
Fluorine binding site 6 out
of 9 in 2xxh
Go back to
Fluorine Binding Sites List in 2xxh
Fluorine binding site 6 out
of 9 in the Crystal Structure of 1-(4-(2-Oxo-2-(1-Pyrrolidinyl)Ethyl)Phenyl)-3- (Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazole in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 1.5A Resolution.
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 1-(4-(2-Oxo-2-(1-Pyrrolidinyl)Ethyl)Phenyl)-3- (Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazole in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 1.5A Resolution. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F310
b:23.2
occ:0.50
|
F4
|
A:1NG310
|
0.0
|
23.2
|
0.5
|
C2
|
A:1NG310
|
1.3
|
19.2
|
0.5
|
O
|
A:HOH2174
|
1.7
|
25.9
|
0.5
|
O
|
A:HOH2140
|
1.9
|
18.7
|
0.5
|
F1
|
A:1NG310
|
2.1
|
20.4
|
0.5
|
F3
|
A:1NG310
|
2.1
|
20.6
|
0.5
|
C5
|
A:1NG310
|
2.3
|
15.1
|
0.5
|
O
|
C:HOH2148
|
2.7
|
26.6
|
0.5
|
C13
|
A:1NG310
|
2.9
|
14.2
|
0.5
|
C12
|
A:1NG310
|
3.0
|
10.4
|
0.5
|
O20
|
A:1NG310
|
3.5
|
32.8
|
0.5
|
N6
|
A:1NG310
|
3.5
|
12.8
|
0.5
|
CD2
|
C:LEU239
|
3.7
|
21.3
|
1.0
|
C19
|
A:1NG310
|
4.0
|
31.2
|
0.5
|
CB
|
A:LYS218
|
4.1
|
16.8
|
1.0
|
CA
|
A:LYS218
|
4.1
|
15.4
|
1.0
|
C8
|
A:1NG310
|
4.2
|
14.1
|
0.5
|
OG
|
C:SER242
|
4.3
|
18.1
|
1.0
|
N
|
A:GLY219
|
4.4
|
13.3
|
1.0
|
N7
|
A:1NG310
|
4.5
|
13.9
|
0.5
|
O
|
A:ILE92
|
4.5
|
16.5
|
1.0
|
C11
|
A:1NG310
|
4.5
|
14.2
|
0.5
|
CG2
|
A:ILE92
|
4.5
|
13.7
|
1.0
|
C
|
A:LYS218
|
4.7
|
13.0
|
1.0
|
O
|
C:PRO105
|
4.7
|
15.8
|
1.0
|
CB
|
A:ILE92
|
4.7
|
14.1
|
1.0
|
O
|
C:HOH2137
|
4.7
|
25.5
|
1.0
|
O
|
A:SER217
|
4.7
|
15.2
|
0.5
|
CB
|
C:SER242
|
4.8
|
16.6
|
1.0
|
C25
|
A:1NG310
|
4.8
|
31.2
|
0.5
|
O
|
A:SER217
|
4.8
|
15.8
|
0.5
|
N21
|
A:1NG310
|
4.9
|
31.8
|
0.5
|
O
|
C:HOH2141
|
5.0
|
20.3
|
1.0
|
|
Fluorine binding site 7 out
of 9 in 2xxh
Go back to
Fluorine Binding Sites List in 2xxh
Fluorine binding site 7 out
of 9 in the Crystal Structure of 1-(4-(2-Oxo-2-(1-Pyrrolidinyl)Ethyl)Phenyl)-3- (Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazole in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 1.5A Resolution.
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 1-(4-(2-Oxo-2-(1-Pyrrolidinyl)Ethyl)Phenyl)-3- (Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazole in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 1.5A Resolution. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F310
b:17.4
occ:0.50
|
F1
|
B:1NG310
|
0.0
|
17.4
|
0.5
|
C2
|
B:1NG310
|
1.3
|
17.9
|
0.5
|
O
|
B:HOH2191
|
1.4
|
33.4
|
0.5
|
F3
|
B:1NG310
|
2.1
|
20.0
|
0.5
|
F4
|
B:1NG310
|
2.2
|
23.1
|
0.5
|
C5
|
B:1NG310
|
2.3
|
10.7
|
0.5
|
N6
|
B:1NG310
|
3.0
|
12.5
|
0.5
|
C13
|
B:1NG310
|
3.4
|
14.3
|
0.5
|
CB
|
B:LYS104
|
3.6
|
10.8
|
1.0
|
CD2
|
B:LEU239
|
3.7
|
16.0
|
1.0
|
CD
|
B:LYS104
|
4.0
|
16.1
|
1.0
|
CG
|
B:LYS104
|
4.0
|
14.7
|
1.0
|
C12
|
B:1NG310
|
4.1
|
12.2
|
0.5
|
CD
|
B:PRO105
|
4.1
|
12.1
|
1.0
|
N7
|
B:1NG310
|
4.1
|
12.3
|
0.5
|
O
|
B:PRO105
|
4.3
|
11.7
|
1.0
|
C8
|
B:1NG310
|
4.4
|
14.4
|
0.5
|
N
|
B:PRO105
|
4.5
|
11.6
|
1.0
|
CG
|
B:PRO105
|
4.6
|
12.8
|
1.0
|
CA
|
B:LYS104
|
4.7
|
10.6
|
1.0
|
C
|
B:LYS104
|
4.8
|
10.7
|
1.0
|
CE
|
B:LYS104
|
5.0
|
16.9
|
1.0
|
|
Fluorine binding site 8 out
of 9 in 2xxh
Go back to
Fluorine Binding Sites List in 2xxh
Fluorine binding site 8 out
of 9 in the Crystal Structure of 1-(4-(2-Oxo-2-(1-Pyrrolidinyl)Ethyl)Phenyl)-3- (Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazole in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 1.5A Resolution.
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 1-(4-(2-Oxo-2-(1-Pyrrolidinyl)Ethyl)Phenyl)-3- (Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazole in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 1.5A Resolution. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F310
b:20.0
occ:0.50
|
F3
|
B:1NG310
|
0.0
|
20.0
|
0.5
|
C2
|
B:1NG310
|
1.3
|
17.9
|
0.5
|
O
|
B:HOH2191
|
1.5
|
33.4
|
0.5
|
F4
|
B:1NG310
|
2.1
|
23.1
|
0.5
|
F1
|
B:1NG310
|
2.1
|
17.4
|
0.5
|
C5
|
B:1NG310
|
2.4
|
10.7
|
0.5
|
N6
|
B:1NG310
|
2.8
|
12.5
|
0.5
|
C13
|
B:1NG310
|
3.6
|
14.3
|
0.5
|
N7
|
B:1NG310
|
4.1
|
12.3
|
0.5
|
C12
|
B:1NG310
|
4.5
|
12.2
|
0.5
|
C8
|
B:1NG310
|
4.5
|
14.4
|
0.5
|
CD2
|
B:LEU239
|
4.9
|
16.0
|
1.0
|
|
Fluorine binding site 9 out
of 9 in 2xxh
Go back to
Fluorine Binding Sites List in 2xxh
Fluorine binding site 9 out
of 9 in the Crystal Structure of 1-(4-(2-Oxo-2-(1-Pyrrolidinyl)Ethyl)Phenyl)-3- (Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazole in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 1.5A Resolution.
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 1-(4-(2-Oxo-2-(1-Pyrrolidinyl)Ethyl)Phenyl)-3- (Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazole in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 1.5A Resolution. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F310
b:23.1
occ:0.50
|
F4
|
B:1NG310
|
0.0
|
23.1
|
0.5
|
C2
|
B:1NG310
|
1.3
|
17.9
|
0.5
|
F3
|
B:1NG310
|
2.1
|
20.0
|
0.5
|
F1
|
B:1NG310
|
2.2
|
17.4
|
0.5
|
C5
|
B:1NG310
|
2.3
|
10.7
|
0.5
|
O
|
B:HOH2191
|
2.7
|
33.4
|
0.5
|
C13
|
B:1NG310
|
2.9
|
14.3
|
0.5
|
C12
|
B:1NG310
|
3.0
|
12.2
|
0.5
|
N6
|
B:1NG310
|
3.5
|
12.5
|
0.5
|
CD2
|
B:LEU239
|
3.8
|
16.0
|
1.0
|
OG
|
B:SER242
|
4.2
|
15.7
|
1.0
|
C8
|
B:1NG310
|
4.2
|
14.4
|
0.5
|
N7
|
B:1NG310
|
4.4
|
12.3
|
0.5
|
C11
|
B:1NG310
|
4.6
|
13.0
|
0.5
|
O
|
B:HOH2177
|
4.6
|
24.2
|
1.0
|
CB
|
B:SER242
|
4.8
|
13.5
|
1.0
|
O
|
B:PRO105
|
5.0
|
11.7
|
1.0
|
|
Reference:
S.E.Ward,
M.Harries,
L.Aldegheri,
N.E.Austin,
S.Ballantine,
E.Ballini,
D.M.Bradley,
B.D.Bax,
B.P.Clarke,
A.J.Harris,
S.A.Harrison,
R.A.Melarange,
C.Mookherjee,
J.Mosley,
G.Dal Negro,
B.Oliosi,
K.J.Smith,
K.M.Thewlis,
P.M.Woollard,
S.P.Yusaf.
Integration of Lead Optimization with Crystallography For A Membrane-Bound Ion Channel Target: Discovery of A New Class of Ampa Receptor Positive Allosteric Modulators. J.Med.Chem. V. 54 78 2011.
ISSN: ISSN 0022-2623
PubMed: 21128618
DOI: 10.1021/JM100679E
Page generated: Wed Jul 31 16:42:01 2024
|