Fluorine in PDB 7m94: Bovine Sigma-2 Receptor Bound to Roluperidone
Protein crystallography data
The structure of Bovine Sigma-2 Receptor Bound to Roluperidone, PDB code: 7m94
was solved by
A.Alon,
A.C.Kruse,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
49.84 /
2.71
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
69.05,
54.161,
99.699,
90,
91.09,
90
|
R / Rfree (%)
|
21.3 /
25.4
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Bovine Sigma-2 Receptor Bound to Roluperidone
(pdb code 7m94). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the
Bovine Sigma-2 Receptor Bound to Roluperidone, PDB code: 7m94:
Jump to Fluorine binding site number:
1;
2;
3;
4;
Fluorine binding site 1 out
of 4 in 7m94
Go back to
Fluorine Binding Sites List in 7m94
Fluorine binding site 1 out
of 4 in the Bovine Sigma-2 Receptor Bound to Roluperidone
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Bovine Sigma-2 Receptor Bound to Roluperidone within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F201
b:78.5
occ:1.00
|
F
|
A:YT7201
|
0.0
|
78.5
|
1.0
|
C19
|
A:YT7201
|
1.4
|
99.9
|
1.0
|
C18
|
A:YT7201
|
2.3
|
102.3
|
1.0
|
C20
|
A:YT7201
|
2.3
|
82.4
|
1.0
|
OE1
|
A:GLN77
|
3.1
|
66.5
|
1.0
|
NE2
|
A:GLN77
|
3.2
|
69.6
|
1.0
|
OG1
|
A:THR110
|
3.4
|
67.1
|
1.0
|
CG2
|
A:THR107
|
3.4
|
59.6
|
1.0
|
CD
|
A:GLN77
|
3.5
|
63.8
|
1.0
|
C17
|
A:YT7201
|
3.6
|
99.2
|
1.0
|
C21
|
A:YT7201
|
3.6
|
83.6
|
1.0
|
O
|
A:HOH301
|
3.9
|
62.3
|
1.0
|
C16
|
A:YT7201
|
4.1
|
86.8
|
1.0
|
CD2
|
A:LEU111
|
4.1
|
59.1
|
1.0
|
CB
|
A:THR107
|
4.2
|
52.0
|
1.0
|
CA
|
A:THR107
|
4.3
|
47.6
|
1.0
|
CB
|
A:THR110
|
4.3
|
55.7
|
1.0
|
OG1
|
A:THR107
|
4.3
|
53.7
|
1.0
|
O
|
A:THR107
|
4.6
|
48.3
|
1.0
|
CG2
|
A:THR110
|
4.7
|
49.3
|
1.0
|
CD
|
A:GLU73
|
4.8
|
91.2
|
1.0
|
OE2
|
A:GLU73
|
4.8
|
88.5
|
1.0
|
C
|
A:THR107
|
4.9
|
50.7
|
1.0
|
|
Fluorine binding site 2 out
of 4 in 7m94
Go back to
Fluorine Binding Sites List in 7m94
Fluorine binding site 2 out
of 4 in the Bovine Sigma-2 Receptor Bound to Roluperidone
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Bovine Sigma-2 Receptor Bound to Roluperidone within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F201
b:83.4
occ:1.00
|
F
|
B:YT7201
|
0.0
|
83.4
|
1.0
|
C19
|
B:YT7201
|
1.4
|
74.9
|
1.0
|
C18
|
B:YT7201
|
2.3
|
75.6
|
1.0
|
C20
|
B:YT7201
|
2.3
|
72.6
|
1.0
|
NE2
|
B:GLN77
|
3.0
|
59.0
|
1.0
|
OG1
|
B:THR110
|
3.0
|
56.2
|
1.0
|
OE1
|
B:GLN77
|
3.3
|
61.2
|
1.0
|
CD
|
B:GLN77
|
3.5
|
57.5
|
1.0
|
C17
|
B:YT7201
|
3.6
|
76.4
|
1.0
|
C21
|
B:YT7201
|
3.6
|
73.7
|
1.0
|
CG2
|
B:THR107
|
3.7
|
49.6
|
1.0
|
CB
|
B:THR110
|
3.9
|
46.8
|
1.0
|
C16
|
B:YT7201
|
4.1
|
78.4
|
1.0
|
CG2
|
B:THR110
|
4.1
|
45.2
|
1.0
|
O
|
B:HOH303
|
4.1
|
51.6
|
1.0
|
CA
|
B:THR107
|
4.2
|
44.4
|
1.0
|
CB
|
B:THR107
|
4.4
|
47.7
|
1.0
|
OG1
|
B:THR107
|
4.5
|
54.6
|
1.0
|
O
|
B:THR107
|
4.5
|
44.1
|
1.0
|
C
|
B:THR107
|
4.9
|
47.0
|
1.0
|
CG
|
B:GLN77
|
5.0
|
55.8
|
1.0
|
|
Fluorine binding site 3 out
of 4 in 7m94
Go back to
Fluorine Binding Sites List in 7m94
Fluorine binding site 3 out
of 4 in the Bovine Sigma-2 Receptor Bound to Roluperidone
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Bovine Sigma-2 Receptor Bound to Roluperidone within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F201
b:73.8
occ:1.00
|
F
|
C:YT7201
|
0.0
|
73.8
|
1.0
|
C19
|
C:YT7201
|
1.4
|
69.7
|
1.0
|
C18
|
C:YT7201
|
2.3
|
67.0
|
1.0
|
C20
|
C:YT7201
|
2.3
|
72.5
|
1.0
|
OE1
|
C:GLN77
|
2.6
|
63.9
|
1.0
|
NE2
|
C:GLN77
|
3.0
|
58.3
|
1.0
|
O
|
C:HOH302
|
3.1
|
60.0
|
1.0
|
CD
|
C:GLN77
|
3.1
|
59.4
|
1.0
|
CG2
|
C:THR107
|
3.2
|
62.8
|
1.0
|
C17
|
C:YT7201
|
3.6
|
72.7
|
1.0
|
C21
|
C:YT7201
|
3.6
|
72.5
|
1.0
|
OG1
|
C:THR107
|
3.7
|
61.0
|
1.0
|
OG1
|
C:THR110
|
3.7
|
57.5
|
1.0
|
CB
|
C:THR107
|
3.8
|
60.9
|
1.0
|
CA
|
C:THR107
|
3.9
|
58.4
|
1.0
|
C16
|
C:YT7201
|
4.1
|
73.5
|
1.0
|
O
|
C:THR107
|
4.6
|
55.5
|
1.0
|
CG
|
C:GLN77
|
4.6
|
58.1
|
1.0
|
C
|
C:THR107
|
4.7
|
56.6
|
1.0
|
CB
|
C:THR110
|
4.8
|
54.0
|
1.0
|
N
|
C:THR107
|
5.0
|
57.9
|
1.0
|
|
Fluorine binding site 4 out
of 4 in 7m94
Go back to
Fluorine Binding Sites List in 7m94
Fluorine binding site 4 out
of 4 in the Bovine Sigma-2 Receptor Bound to Roluperidone
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Bovine Sigma-2 Receptor Bound to Roluperidone within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F201
b:71.4
occ:1.00
|
F
|
D:YT7201
|
0.0
|
71.4
|
1.0
|
C19
|
D:YT7201
|
1.4
|
77.5
|
1.0
|
C20
|
D:YT7201
|
2.3
|
76.7
|
1.0
|
C18
|
D:YT7201
|
2.3
|
77.1
|
1.0
|
NE2
|
D:GLN77
|
2.6
|
61.3
|
1.0
|
OG1
|
D:THR110
|
2.8
|
60.5
|
1.0
|
CD
|
D:GLN77
|
3.4
|
62.8
|
1.0
|
OE1
|
D:GLN77
|
3.4
|
62.8
|
1.0
|
CB
|
D:THR110
|
3.5
|
52.3
|
1.0
|
CG2
|
D:THR110
|
3.5
|
51.0
|
1.0
|
C21
|
D:YT7201
|
3.6
|
78.9
|
1.0
|
C17
|
D:YT7201
|
3.6
|
77.8
|
1.0
|
CG2
|
D:THR107
|
4.0
|
56.2
|
1.0
|
C16
|
D:YT7201
|
4.1
|
83.2
|
1.0
|
CA
|
D:THR107
|
4.1
|
47.9
|
1.0
|
NE2
|
D:HIS106
|
4.3
|
53.0
|
1.0
|
CD2
|
D:HIS106
|
4.4
|
54.0
|
1.0
|
CB
|
D:THR107
|
4.5
|
50.3
|
1.0
|
OG1
|
D:THR107
|
4.6
|
52.2
|
1.0
|
O
|
D:HOH301
|
4.6
|
62.1
|
1.0
|
O
|
D:THR107
|
4.7
|
47.2
|
1.0
|
O
|
D:PHE69
|
4.7
|
59.8
|
1.0
|
CG
|
D:GLN77
|
4.8
|
62.9
|
1.0
|
OE1
|
D:GLU73
|
4.9
|
92.0
|
1.0
|
O
|
D:HIS106
|
4.9
|
46.4
|
1.0
|
C
|
D:THR107
|
5.0
|
49.0
|
1.0
|
N
|
D:THR107
|
5.0
|
47.8
|
1.0
|
CA
|
D:THR110
|
5.0
|
51.0
|
1.0
|
|
Reference:
A.Alon,
J.Lyu,
J.M.Braz,
T.A.Tummino,
V.Craik,
M.J.O'meara,
C.M.Webb,
D.S.Radchenko,
Y.S.Moroz,
X.P.Huang,
Y.Liu,
B.L.Roth,
J.J.Irwin,
A.I.Basbaum,
B.K.Shoichet,
A.C.Kruse.
Structures of the Sigma 2 Receptor Enable Docking For Bioactive Ligand Discovery Nature 2021.
ISSN: ESSN 1476-4687
DOI: 10.1038/S41586-021-04175-X
Page generated: Fri Aug 2 09:23:59 2024
|