Fluorine in PDB 2qs4: Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with LY466195 at 1.58 Angstroms Resolution
Protein crystallography data
The structure of Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with LY466195 at 1.58 Angstroms Resolution, PDB code: 2qs4
was solved by
G.M.Alushin,
D.E.Jane,
M.L.Mayer,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
37.64 /
1.58
|
Space group
|
H 3
|
Cell size a, b, c (Å), α, β, γ (°)
|
89.241,
89.241,
330.365,
90.00,
90.00,
120.00
|
R / Rfree (%)
|
15.8 /
19.9
|
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Fluorine atom in the Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with LY466195 at 1.58 Angstroms Resolution
(pdb code 2qs4). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the
Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with LY466195 at 1.58 Angstroms Resolution, PDB code: 2qs4:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 2qs4
Go back to
Fluorine Binding Sites List in 2qs4
Fluorine binding site 1 out
of 12 in the Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with LY466195 at 1.58 Angstroms 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 the GLUR5 Ligand Binding Core Dimer in Complex with LY466195 at 1.58 Angstroms Resolution within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F260
b:21.8
occ:0.60
|
F2
|
A:LY5260
|
0.0
|
21.8
|
0.6
|
C15
|
A:LY5260
|
1.3
|
16.0
|
0.6
|
OG
|
A:SER173
|
1.8
|
13.9
|
0.3
|
F1
|
A:LY5260
|
2.0
|
17.9
|
0.6
|
C16
|
A:LY5260
|
2.4
|
13.4
|
0.6
|
C14
|
A:LY5260
|
2.4
|
15.4
|
0.6
|
O
|
A:HOH313
|
2.8
|
35.2
|
1.0
|
CB
|
A:SER173
|
2.9
|
11.1
|
0.3
|
F2
|
A:LY5260
|
3.0
|
14.8
|
0.4
|
CB
|
A:SER173
|
3.0
|
10.1
|
0.3
|
C12
|
A:LY5260
|
3.0
|
10.4
|
0.6
|
CB
|
A:SER173
|
3.1
|
10.5
|
0.3
|
C14
|
A:LY5260
|
3.1
|
10.3
|
0.4
|
C12
|
A:LY5260
|
3.2
|
10.6
|
0.4
|
C16
|
A:LY5260
|
3.2
|
12.8
|
0.4
|
N2
|
A:LY5260
|
3.3
|
8.9
|
0.6
|
C15
|
A:LY5260
|
3.3
|
13.6
|
0.4
|
CE
|
A:MET189
|
3.4
|
15.9
|
0.5
|
SD
|
A:MET189
|
3.4
|
11.5
|
0.5
|
O
|
A:HOH321
|
3.5
|
22.6
|
1.0
|
OG
|
A:SER173
|
3.6
|
7.8
|
0.3
|
OG
|
A:SER173
|
3.6
|
10.9
|
0.3
|
N2
|
A:LY5260
|
3.7
|
10.3
|
0.4
|
C11
|
A:LY5260
|
4.0
|
10.3
|
0.4
|
CG
|
A:MET189
|
4.0
|
7.9
|
0.5
|
C11
|
A:LY5260
|
4.1
|
9.1
|
0.6
|
CA
|
A:SER173
|
4.1
|
10.3
|
0.3
|
CA
|
A:SER173
|
4.2
|
9.5
|
0.3
|
CA
|
A:SER173
|
4.2
|
10.5
|
0.3
|
OG
|
A:SER193
|
4.3
|
8.1
|
1.0
|
O
|
A:HOH274
|
4.4
|
20.5
|
1.0
|
CB
|
A:SER193
|
4.5
|
7.5
|
1.0
|
C13
|
A:LY5260
|
4.5
|
11.6
|
0.4
|
O
|
A:HOH445
|
4.5
|
32.5
|
1.0
|
C13
|
A:LY5260
|
4.5
|
12.7
|
0.6
|
CG
|
A:MET189
|
4.6
|
10.4
|
0.5
|
F1
|
A:LY5260
|
4.6
|
18.7
|
0.4
|
N
|
A:SER173
|
4.6
|
10.3
|
0.3
|
N
|
A:SER173
|
4.6
|
9.8
|
0.3
|
N
|
A:SER173
|
4.6
|
10.1
|
0.3
|
SD
|
A:MET189
|
4.7
|
13.8
|
0.5
|
CG2
|
A:VAL137
|
4.7
|
6.9
|
1.0
|
O3
|
A:LY5260
|
4.8
|
9.9
|
0.4
|
C7
|
A:LY5260
|
4.9
|
10.3
|
1.0
|
|
Fluorine binding site 2 out
of 12 in 2qs4
Go back to
Fluorine Binding Sites List in 2qs4
Fluorine binding site 2 out
of 12 in the Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with LY466195 at 1.58 Angstroms 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 the GLUR5 Ligand Binding Core Dimer in Complex with LY466195 at 1.58 Angstroms Resolution within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F260
b:14.8
occ:0.40
|
F2
|
A:LY5260
|
0.0
|
14.8
|
0.4
|
F1
|
A:LY5260
|
1.1
|
17.9
|
0.6
|
C15
|
A:LY5260
|
1.3
|
13.6
|
0.4
|
C15
|
A:LY5260
|
1.9
|
16.0
|
0.6
|
F1
|
A:LY5260
|
2.0
|
18.7
|
0.4
|
C14
|
A:LY5260
|
2.3
|
10.3
|
0.4
|
C16
|
A:LY5260
|
2.3
|
12.8
|
0.4
|
C16
|
A:LY5260
|
2.5
|
13.4
|
0.6
|
C14
|
A:LY5260
|
2.6
|
15.4
|
0.6
|
O
|
A:HOH274
|
2.9
|
20.5
|
1.0
|
F2
|
A:LY5260
|
3.0
|
21.8
|
0.6
|
OG
|
A:SER173
|
3.1
|
13.9
|
0.3
|
C12
|
A:LY5260
|
3.4
|
10.6
|
0.4
|
N2
|
A:LY5260
|
3.4
|
8.9
|
0.6
|
N2
|
A:LY5260
|
3.5
|
10.3
|
0.4
|
C12
|
A:LY5260
|
3.7
|
10.4
|
0.6
|
CG1
|
A:VAL137
|
3.7
|
10.8
|
1.0
|
O
|
A:HOH517
|
3.9
|
0.0
|
1.0
|
O
|
A:HOH445
|
4.0
|
32.5
|
1.0
|
CB
|
A:VAL137
|
4.0
|
7.3
|
1.0
|
CG2
|
A:VAL137
|
4.0
|
6.9
|
1.0
|
O
|
A:HOH354
|
4.1
|
23.0
|
1.0
|
O
|
A:HOH313
|
4.1
|
35.2
|
1.0
|
N
|
A:SER173
|
4.3
|
10.1
|
0.3
|
N
|
A:SER173
|
4.3
|
9.8
|
0.3
|
N
|
A:SER173
|
4.3
|
10.3
|
0.3
|
CB
|
A:SER173
|
4.3
|
11.1
|
0.3
|
CB
|
A:SER173
|
4.4
|
10.5
|
0.3
|
CB
|
A:SER173
|
4.4
|
10.1
|
0.3
|
O
|
A:HOH345
|
4.5
|
23.5
|
1.0
|
O
|
A:HOH482
|
4.5
|
31.5
|
1.0
|
O
|
A:HOH367
|
4.6
|
27.5
|
1.0
|
C13
|
A:LY5260
|
4.6
|
11.6
|
0.4
|
C11
|
A:LY5260
|
4.6
|
10.3
|
0.4
|
OG
|
A:SER173
|
4.6
|
7.8
|
0.3
|
CA
|
A:SER173
|
4.8
|
10.3
|
0.3
|
C11
|
A:LY5260
|
4.8
|
9.1
|
0.6
|
C13
|
A:LY5260
|
4.8
|
12.7
|
0.6
|
CA
|
A:SER173
|
4.9
|
9.5
|
0.3
|
CA
|
A:SER173
|
4.9
|
10.5
|
0.3
|
O4
|
A:LY5260
|
5.0
|
15.4
|
0.4
|
|
Fluorine binding site 3 out
of 12 in 2qs4
Go back to
Fluorine Binding Sites List in 2qs4
Fluorine binding site 3 out
of 12 in the Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with LY466195 at 1.58 Angstroms 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 the GLUR5 Ligand Binding Core Dimer in Complex with LY466195 at 1.58 Angstroms Resolution within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F260
b:17.9
occ:0.60
|
F1
|
A:LY5260
|
0.0
|
17.9
|
0.6
|
F2
|
A:LY5260
|
1.1
|
14.8
|
0.4
|
C15
|
A:LY5260
|
1.3
|
16.0
|
0.6
|
C15
|
A:LY5260
|
2.0
|
13.6
|
0.4
|
F2
|
A:LY5260
|
2.0
|
21.8
|
0.6
|
OG
|
A:SER173
|
2.1
|
13.9
|
0.3
|
C16
|
A:LY5260
|
2.3
|
13.4
|
0.6
|
C14
|
A:LY5260
|
2.4
|
15.4
|
0.6
|
C14
|
A:LY5260
|
2.5
|
10.3
|
0.4
|
C16
|
A:LY5260
|
2.6
|
12.8
|
0.4
|
O
|
A:HOH274
|
2.9
|
20.5
|
1.0
|
F1
|
A:LY5260
|
3.0
|
18.7
|
0.4
|
O
|
A:HOH313
|
3.3
|
35.2
|
1.0
|
CB
|
A:SER173
|
3.3
|
11.1
|
0.3
|
C12
|
A:LY5260
|
3.4
|
10.6
|
0.4
|
CB
|
A:SER173
|
3.4
|
10.5
|
0.3
|
CB
|
A:SER173
|
3.4
|
10.1
|
0.3
|
N2
|
A:LY5260
|
3.4
|
8.9
|
0.6
|
C12
|
A:LY5260
|
3.5
|
10.4
|
0.6
|
N2
|
A:LY5260
|
3.7
|
10.3
|
0.4
|
OG
|
A:SER173
|
3.8
|
7.8
|
0.3
|
N
|
A:SER173
|
3.8
|
10.1
|
0.3
|
N
|
A:SER173
|
3.8
|
10.3
|
0.3
|
N
|
A:SER173
|
3.8
|
9.8
|
0.3
|
CG2
|
A:VAL137
|
3.9
|
6.9
|
1.0
|
O
|
A:HOH445
|
3.9
|
32.5
|
1.0
|
CA
|
A:SER173
|
4.0
|
10.3
|
0.3
|
CA
|
A:SER173
|
4.1
|
9.5
|
0.3
|
CA
|
A:SER173
|
4.1
|
10.5
|
0.3
|
CG1
|
A:VAL137
|
4.2
|
10.8
|
1.0
|
CB
|
A:VAL137
|
4.3
|
7.3
|
1.0
|
OG
|
A:SER173
|
4.5
|
10.9
|
0.3
|
C11
|
A:LY5260
|
4.6
|
10.3
|
0.4
|
O
|
A:HOH517
|
4.6
|
0.0
|
1.0
|
C13
|
A:LY5260
|
4.7
|
11.6
|
0.4
|
C11
|
A:LY5260
|
4.7
|
9.1
|
0.6
|
C
|
A:ASN172
|
4.7
|
9.4
|
1.0
|
O
|
A:HOH354
|
4.8
|
23.0
|
1.0
|
C13
|
A:LY5260
|
4.8
|
12.7
|
0.6
|
O
|
A:HOH345
|
4.9
|
23.5
|
1.0
|
CE
|
A:MET189
|
5.0
|
15.9
|
0.5
|
|
Fluorine binding site 4 out
of 12 in 2qs4
Go back to
Fluorine Binding Sites List in 2qs4
Fluorine binding site 4 out
of 12 in the Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with LY466195 at 1.58 Angstroms 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 the GLUR5 Ligand Binding Core Dimer in Complex with LY466195 at 1.58 Angstroms Resolution within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F260
b:18.7
occ:0.40
|
F1
|
A:LY5260
|
0.0
|
18.7
|
0.4
|
C15
|
A:LY5260
|
1.3
|
13.6
|
0.4
|
F2
|
A:LY5260
|
2.0
|
14.8
|
0.4
|
C14
|
A:LY5260
|
2.4
|
10.3
|
0.4
|
C16
|
A:LY5260
|
2.4
|
12.8
|
0.4
|
O
|
A:HOH354
|
2.4
|
23.0
|
1.0
|
O
|
A:HOH517
|
2.7
|
0.0
|
1.0
|
F1
|
A:LY5260
|
3.0
|
17.9
|
0.6
|
N2
|
A:LY5260
|
3.2
|
10.3
|
0.4
|
C16
|
A:LY5260
|
3.2
|
13.4
|
0.6
|
C14
|
A:LY5260
|
3.2
|
15.4
|
0.6
|
C15
|
A:LY5260
|
3.3
|
16.0
|
0.6
|
C12
|
A:LY5260
|
3.4
|
10.6
|
0.4
|
O
|
A:HOH367
|
3.5
|
27.5
|
1.0
|
N2
|
A:LY5260
|
3.5
|
8.9
|
0.6
|
CA
|
A:GLY140
|
3.7
|
11.8
|
1.0
|
CG1
|
A:VAL137
|
3.7
|
10.8
|
1.0
|
C12
|
A:LY5260
|
3.9
|
10.4
|
0.6
|
O4
|
A:LY5260
|
4.1
|
15.4
|
0.4
|
CB
|
A:VAL137
|
4.2
|
7.3
|
1.0
|
O4
|
A:LY5260
|
4.2
|
15.6
|
0.6
|
C13
|
A:LY5260
|
4.2
|
11.6
|
0.4
|
O
|
A:HOH345
|
4.4
|
23.5
|
1.0
|
O
|
A:HOH274
|
4.5
|
20.5
|
1.0
|
C13
|
A:LY5260
|
4.5
|
12.7
|
0.6
|
N
|
A:GLY140
|
4.6
|
11.2
|
1.0
|
F2
|
A:LY5260
|
4.6
|
21.8
|
0.6
|
C11
|
A:LY5260
|
4.6
|
10.3
|
0.4
|
O
|
A:HOH482
|
4.6
|
31.5
|
1.0
|
N
|
A:SER141
|
4.7
|
9.9
|
0.5
|
N
|
A:SER141
|
4.8
|
10.2
|
0.5
|
C
|
A:GLY140
|
4.8
|
10.6
|
1.0
|
CG2
|
A:VAL137
|
4.8
|
6.9
|
1.0
|
C11
|
A:LY5260
|
4.8
|
9.1
|
0.6
|
O
|
A:HOH269
|
4.9
|
11.8
|
1.0
|
OG
|
A:SER173
|
5.0
|
13.9
|
0.3
|
|
Fluorine binding site 5 out
of 12 in 2qs4
Go back to
Fluorine Binding Sites List in 2qs4
Fluorine binding site 5 out
of 12 in the Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with LY466195 at 1.58 Angstroms 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 the GLUR5 Ligand Binding Core Dimer in Complex with LY466195 at 1.58 Angstroms Resolution within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F259
b:21.2
occ:0.50
|
F2
|
B:LY5259
|
0.0
|
21.2
|
0.5
|
F1
|
B:LY5259
|
0.8
|
23.7
|
0.5
|
C15
|
B:LY5259
|
1.1
|
21.9
|
0.5
|
C15
|
B:LY5259
|
1.3
|
21.7
|
0.5
|
F2
|
B:LY5259
|
1.4
|
22.9
|
0.5
|
F1
|
B:LY5259
|
2.2
|
24.6
|
0.5
|
C14
|
B:LY5259
|
2.3
|
21.4
|
0.5
|
C16
|
B:LY5259
|
2.3
|
21.5
|
0.5
|
C14
|
B:LY5259
|
2.4
|
20.7
|
0.5
|
C16
|
B:LY5259
|
2.4
|
20.4
|
0.5
|
O
|
B:HOH322
|
2.9
|
26.4
|
1.0
|
OG
|
B:SER173
|
3.0
|
17.4
|
0.5
|
N2
|
B:LY5259
|
3.4
|
18.5
|
0.5
|
C12
|
B:LY5259
|
3.5
|
19.6
|
0.5
|
C12
|
B:LY5259
|
3.5
|
20.6
|
0.5
|
N2
|
B:LY5259
|
3.5
|
17.9
|
0.5
|
CG1
|
B:VAL137
|
3.5
|
12.4
|
1.0
|
CG2
|
B:VAL137
|
3.7
|
11.7
|
1.0
|
O
|
B:HOH450
|
3.8
|
49.0
|
1.0
|
CB
|
B:VAL137
|
3.8
|
13.3
|
1.0
|
N
|
B:SER173
|
4.1
|
14.8
|
0.5
|
CB
|
B:SER173
|
4.1
|
17.1
|
0.5
|
N
|
B:SER173
|
4.1
|
14.8
|
0.5
|
CB
|
B:SER173
|
4.3
|
17.1
|
0.5
|
O
|
B:HOH357
|
4.5
|
30.8
|
1.0
|
OG
|
B:SER173
|
4.6
|
17.4
|
0.5
|
C11
|
B:LY5259
|
4.6
|
16.8
|
0.5
|
CA
|
B:SER173
|
4.7
|
15.5
|
0.5
|
C13
|
B:LY5259
|
4.7
|
18.1
|
0.5
|
CA
|
B:SER173
|
4.7
|
15.5
|
0.5
|
C13
|
B:LY5259
|
4.7
|
20.7
|
0.5
|
C11
|
B:LY5259
|
4.8
|
16.3
|
0.5
|
C
|
B:ASN172
|
4.8
|
14.3
|
1.0
|
O4
|
B:LY5259
|
4.9
|
17.8
|
0.5
|
CA
|
B:ASN172
|
4.9
|
14.6
|
1.0
|
O
|
B:HOH500
|
4.9
|
32.3
|
1.0
|
|
Fluorine binding site 6 out
of 12 in 2qs4
Go back to
Fluorine Binding Sites List in 2qs4
Fluorine binding site 6 out
of 12 in the Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with LY466195 at 1.58 Angstroms 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 the GLUR5 Ligand Binding Core Dimer in Complex with LY466195 at 1.58 Angstroms Resolution within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F259
b:22.9
occ:0.50
|
F2
|
B:LY5259
|
0.0
|
22.9
|
0.5
|
C15
|
B:LY5259
|
1.3
|
21.9
|
0.5
|
F2
|
B:LY5259
|
1.4
|
21.2
|
0.5
|
OG
|
B:SER173
|
1.7
|
17.4
|
0.5
|
F1
|
B:LY5259
|
2.2
|
23.7
|
0.5
|
C15
|
B:LY5259
|
2.2
|
21.7
|
0.5
|
C16
|
B:LY5259
|
2.3
|
20.4
|
0.5
|
C14
|
B:LY5259
|
2.4
|
21.4
|
0.5
|
C14
|
B:LY5259
|
2.4
|
20.7
|
0.5
|
C16
|
B:LY5259
|
2.9
|
21.5
|
0.5
|
CB
|
B:SER173
|
2.9
|
17.1
|
0.5
|
O
|
B:HOH322
|
2.9
|
26.4
|
1.0
|
CB
|
B:SER173
|
3.0
|
17.1
|
0.5
|
C12
|
B:LY5259
|
3.3
|
20.6
|
0.5
|
F1
|
B:LY5259
|
3.3
|
24.6
|
0.5
|
C12
|
B:LY5259
|
3.4
|
19.6
|
0.5
|
N2
|
B:LY5259
|
3.4
|
18.5
|
0.5
|
OG
|
B:SER173
|
3.5
|
17.4
|
0.5
|
N
|
B:SER173
|
3.6
|
14.8
|
0.5
|
N
|
B:SER173
|
3.6
|
14.8
|
0.5
|
CG2
|
B:VAL137
|
3.6
|
11.7
|
1.0
|
CA
|
B:SER173
|
3.7
|
15.5
|
0.5
|
CA
|
B:SER173
|
3.7
|
15.5
|
0.5
|
N2
|
B:LY5259
|
3.7
|
17.9
|
0.5
|
CB
|
B:VAL137
|
4.2
|
13.3
|
1.0
|
CG1
|
B:VAL137
|
4.3
|
12.4
|
1.0
|
C11
|
B:LY5259
|
4.5
|
16.8
|
0.5
|
C
|
B:ASN172
|
4.5
|
14.3
|
1.0
|
C11
|
B:LY5259
|
4.6
|
16.3
|
0.5
|
CE
|
B:MET189
|
4.7
|
10.8
|
1.0
|
C13
|
B:LY5259
|
4.7
|
20.7
|
0.5
|
C13
|
B:LY5259
|
4.7
|
18.1
|
0.5
|
O
|
B:HOH450
|
4.8
|
49.0
|
1.0
|
O
|
B:HOH435
|
4.8
|
27.3
|
1.0
|
CA
|
B:ASN172
|
5.0
|
14.6
|
1.0
|
O
|
B:HOH357
|
5.0
|
30.8
|
1.0
|
|
Fluorine binding site 7 out
of 12 in 2qs4
Go back to
Fluorine Binding Sites List in 2qs4
Fluorine binding site 7 out
of 12 in the Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with LY466195 at 1.58 Angstroms 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 the GLUR5 Ligand Binding Core Dimer in Complex with LY466195 at 1.58 Angstroms Resolution within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F259
b:24.6
occ:0.50
|
F1
|
B:LY5259
|
0.0
|
24.6
|
0.5
|
C15
|
B:LY5259
|
1.3
|
21.7
|
0.5
|
F1
|
B:LY5259
|
1.5
|
23.7
|
0.5
|
F2
|
B:LY5259
|
2.2
|
21.2
|
0.5
|
C15
|
B:LY5259
|
2.3
|
21.9
|
0.5
|
C14
|
B:LY5259
|
2.3
|
20.7
|
0.5
|
C14
|
B:LY5259
|
2.3
|
21.4
|
0.5
|
C16
|
B:LY5259
|
2.4
|
21.5
|
0.5
|
N2
|
B:LY5259
|
3.0
|
17.9
|
0.5
|
C16
|
B:LY5259
|
3.2
|
20.4
|
0.5
|
C12
|
B:LY5259
|
3.2
|
19.6
|
0.5
|
O
|
B:HOH500
|
3.3
|
32.3
|
1.0
|
N2
|
B:LY5259
|
3.3
|
18.5
|
0.5
|
F2
|
B:LY5259
|
3.3
|
22.9
|
0.5
|
C12
|
B:LY5259
|
3.3
|
20.6
|
0.5
|
CG1
|
B:VAL137
|
3.4
|
12.4
|
1.0
|
CA
|
B:GLY140
|
3.4
|
14.6
|
1.0
|
O4
|
B:LY5259
|
3.5
|
17.8
|
0.5
|
CB
|
B:VAL137
|
3.7
|
13.3
|
1.0
|
O4
|
B:LY5259
|
3.7
|
21.4
|
0.5
|
C13
|
B:LY5259
|
3.8
|
18.1
|
0.5
|
C13
|
B:LY5259
|
4.0
|
20.7
|
0.5
|
O
|
B:HOH455
|
4.0
|
43.9
|
1.0
|
O
|
B:HOH274
|
4.1
|
16.0
|
1.0
|
CG2
|
B:VAL137
|
4.3
|
11.7
|
1.0
|
N
|
B:GLY140
|
4.4
|
16.3
|
1.0
|
N
|
B:SER141
|
4.4
|
14.0
|
0.5
|
N
|
B:SER141
|
4.4
|
13.8
|
0.5
|
C
|
B:GLY140
|
4.4
|
14.2
|
1.0
|
C11
|
B:LY5259
|
4.5
|
16.8
|
0.5
|
O
|
B:HOH450
|
4.6
|
49.0
|
1.0
|
C11
|
B:LY5259
|
4.7
|
16.3
|
0.5
|
O
|
B:VAL137
|
4.7
|
12.9
|
1.0
|
OG
|
B:SER173
|
4.9
|
17.4
|
0.5
|
O
|
B:HOH322
|
4.9
|
26.4
|
1.0
|
CA
|
B:VAL137
|
4.9
|
12.9
|
1.0
|
O
|
B:HOH261
|
5.0
|
15.6
|
1.0
|
|
Fluorine binding site 8 out
of 12 in 2qs4
Go back to
Fluorine Binding Sites List in 2qs4
Fluorine binding site 8 out
of 12 in the Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with LY466195 at 1.58 Angstroms 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 the GLUR5 Ligand Binding Core Dimer in Complex with LY466195 at 1.58 Angstroms Resolution within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F259
b:23.7
occ:0.50
|
F1
|
B:LY5259
|
0.0
|
23.7
|
0.5
|
F2
|
B:LY5259
|
0.8
|
21.2
|
0.5
|
C15
|
B:LY5259
|
1.0
|
21.7
|
0.5
|
C15
|
B:LY5259
|
1.3
|
21.9
|
0.5
|
F1
|
B:LY5259
|
1.5
|
24.6
|
0.5
|
C16
|
B:LY5259
|
1.9
|
21.5
|
0.5
|
F2
|
B:LY5259
|
2.2
|
22.9
|
0.5
|
C16
|
B:LY5259
|
2.3
|
20.4
|
0.5
|
C14
|
B:LY5259
|
2.4
|
21.4
|
0.5
|
C14
|
B:LY5259
|
2.4
|
20.7
|
0.5
|
N2
|
B:LY5259
|
3.1
|
18.5
|
0.5
|
N2
|
B:LY5259
|
3.1
|
17.9
|
0.5
|
C12
|
B:LY5259
|
3.4
|
19.6
|
0.5
|
C12
|
B:LY5259
|
3.4
|
20.6
|
0.5
|
O
|
B:HOH322
|
3.5
|
26.4
|
1.0
|
CG1
|
B:VAL137
|
3.6
|
12.4
|
1.0
|
O
|
B:HOH450
|
3.7
|
49.0
|
1.0
|
OG
|
B:SER173
|
3.8
|
17.4
|
0.5
|
CB
|
B:VAL137
|
4.0
|
13.3
|
1.0
|
O
|
B:HOH500
|
4.2
|
32.3
|
1.0
|
CG2
|
B:VAL137
|
4.2
|
11.7
|
1.0
|
O
|
B:HOH357
|
4.2
|
30.8
|
1.0
|
C11
|
B:LY5259
|
4.4
|
16.8
|
0.5
|
C13
|
B:LY5259
|
4.5
|
18.1
|
0.5
|
O4
|
B:LY5259
|
4.5
|
17.8
|
0.5
|
C11
|
B:LY5259
|
4.5
|
16.3
|
0.5
|
C13
|
B:LY5259
|
4.6
|
20.7
|
0.5
|
O
|
B:HOH455
|
4.6
|
43.9
|
1.0
|
O4
|
B:LY5259
|
4.7
|
21.4
|
0.5
|
CA
|
B:GLY140
|
4.9
|
14.6
|
1.0
|
N
|
B:SER173
|
4.9
|
14.8
|
0.5
|
N
|
B:SER173
|
4.9
|
14.8
|
0.5
|
CB
|
B:SER173
|
4.9
|
17.1
|
0.5
|
C7
|
B:LY5259
|
5.0
|
13.2
|
1.0
|
|
Fluorine binding site 9 out
of 12 in 2qs4
Go back to
Fluorine Binding Sites List in 2qs4
Fluorine binding site 9 out
of 12 in the Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with LY466195 at 1.58 Angstroms 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 the GLUR5 Ligand Binding Core Dimer in Complex with LY466195 at 1.58 Angstroms Resolution within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F259
b:32.6
occ:1.00
|
F2
|
C:LY5259
|
0.0
|
32.6
|
1.0
|
C15
|
C:LY5259
|
1.3
|
29.6
|
1.0
|
F1
|
C:LY5259
|
2.1
|
33.4
|
1.0
|
C16
|
C:LY5259
|
2.3
|
27.4
|
1.0
|
C14
|
C:LY5259
|
2.3
|
25.5
|
1.0
|
OG
|
C:SER173
|
2.6
|
19.4
|
0.5
|
O
|
C:HOH305
|
2.7
|
26.6
|
1.0
|
C12
|
C:LY5259
|
3.4
|
23.1
|
1.0
|
N2
|
C:LY5259
|
3.4
|
23.1
|
1.0
|
CG2
|
C:VAL137
|
3.7
|
14.2
|
1.0
|
CB
|
C:SER173
|
3.8
|
16.9
|
0.5
|
CG1
|
C:VAL137
|
3.8
|
14.5
|
1.0
|
N
|
C:SER173
|
3.9
|
15.7
|
0.5
|
CB
|
C:SER173
|
3.9
|
16.3
|
0.5
|
N
|
C:SER173
|
3.9
|
15.9
|
0.5
|
CB
|
C:VAL137
|
4.0
|
13.2
|
1.0
|
CA
|
C:SER173
|
4.3
|
16.1
|
0.5
|
CA
|
C:SER173
|
4.4
|
15.5
|
0.5
|
OG
|
C:SER173
|
4.4
|
17.1
|
0.5
|
O
|
C:HOH392
|
4.6
|
34.9
|
1.0
|
C11
|
C:LY5259
|
4.6
|
17.7
|
1.0
|
C13
|
C:LY5259
|
4.7
|
22.8
|
1.0
|
C
|
C:ASN172
|
4.7
|
15.5
|
1.0
|
CA
|
C:ASN172
|
4.9
|
15.2
|
1.0
|
|
Fluorine binding site 10 out
of 12 in 2qs4
Go back to
Fluorine Binding Sites List in 2qs4
Fluorine binding site 10 out
of 12 in the Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with LY466195 at 1.58 Angstroms Resolution
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with LY466195 at 1.58 Angstroms Resolution within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F259
b:33.4
occ:1.00
|
F1
|
C:LY5259
|
0.0
|
33.4
|
1.0
|
C15
|
C:LY5259
|
1.3
|
29.6
|
1.0
|
F2
|
C:LY5259
|
2.1
|
32.6
|
1.0
|
C14
|
C:LY5259
|
2.3
|
25.5
|
1.0
|
C16
|
C:LY5259
|
2.4
|
27.4
|
1.0
|
N2
|
C:LY5259
|
3.1
|
23.1
|
1.0
|
C12
|
C:LY5259
|
3.3
|
23.1
|
1.0
|
O
|
C:HOH366
|
3.4
|
36.4
|
1.0
|
CG1
|
C:VAL137
|
3.5
|
14.5
|
1.0
|
CB
|
C:VAL137
|
3.8
|
13.2
|
1.0
|
O4
|
C:LY5259
|
3.8
|
25.4
|
1.0
|
CA
|
C:GLY140
|
3.9
|
15.4
|
1.0
|
C13
|
C:LY5259
|
4.0
|
22.8
|
1.0
|
O
|
C:HOH551
|
4.1
|
42.4
|
1.0
|
CG2
|
C:VAL137
|
4.3
|
14.2
|
1.0
|
O
|
C:HOH305
|
4.3
|
26.6
|
1.0
|
O
|
C:HOH262
|
4.5
|
19.2
|
1.0
|
C11
|
C:LY5259
|
4.5
|
17.7
|
1.0
|
OG
|
C:SER173
|
4.5
|
19.4
|
0.5
|
O
|
C:HOH392
|
4.6
|
34.9
|
1.0
|
N
|
C:GLY140
|
4.8
|
15.7
|
1.0
|
N
|
C:SER141
|
4.8
|
15.2
|
0.5
|
N
|
C:SER141
|
4.8
|
14.9
|
0.5
|
C
|
C:GLY140
|
4.9
|
14.8
|
1.0
|
|
Reference:
G.M.Alushin,
D.Jane,
M.L.Mayer.
Binding Site and Ligand Flexibility Revealed By High Resolution Crystal Structures of GLUK1 Competitive Antagonists. Neuropharmacology V. 60 126 2011.
ISSN: ISSN 0028-3908
PubMed: 20558186
DOI: 10.1016/J.NEUROPHARM.2010.06.002
Page generated: Wed Jul 31 15:51:59 2024
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