Fluorine in PDB 6zjz: Discovery of M5049: A Novel Selective TLR7/8 Inhibitor For Treatment of Autoimmunity
Protein crystallography data
The structure of Discovery of M5049: A Novel Selective TLR7/8 Inhibitor For Treatment of Autoimmunity, PDB code: 6zjz
was solved by
D.Musil,
M.Lehman,
J.Strauss,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
135.87 /
2.49
|
Space group
|
C 1 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
146.362,
98.245,
141.095,
90,
105.64,
90
|
R / Rfree (%)
|
20.4 /
24.4
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Discovery of M5049: A Novel Selective TLR7/8 Inhibitor For Treatment of Autoimmunity
(pdb code 6zjz). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Discovery of M5049: A Novel Selective TLR7/8 Inhibitor For Treatment of Autoimmunity, PDB code: 6zjz:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 6zjz
Go back to
Fluorine Binding Sites List in 6zjz
Fluorine binding site 1 out
of 6 in the Discovery of M5049: A Novel Selective TLR7/8 Inhibitor For Treatment of Autoimmunity
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Discovery of M5049: A Novel Selective TLR7/8 Inhibitor For Treatment of Autoimmunity within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F921
b:61.1
occ:1.00
|
F21
|
A:QLH921
|
0.0
|
61.1
|
1.0
|
C19
|
A:QLH921
|
1.4
|
60.6
|
1.0
|
F23
|
A:QLH921
|
2.3
|
60.4
|
1.0
|
F22
|
A:QLH921
|
2.3
|
60.9
|
1.0
|
C17
|
A:QLH921
|
2.4
|
61.1
|
1.0
|
C16
|
A:QLH921
|
3.0
|
61.1
|
1.0
|
CG2
|
A:ILE403
|
3.1
|
60.8
|
1.0
|
O
|
A:ILE403
|
3.2
|
63.6
|
1.0
|
CA
|
A:GLY376
|
3.5
|
62.0
|
1.0
|
CE1
|
A:PHE346
|
3.5
|
55.0
|
1.0
|
CB
|
A:ILE403
|
3.6
|
61.2
|
1.0
|
C18
|
A:QLH921
|
3.7
|
62.2
|
1.0
|
CD1
|
A:PHE346
|
3.9
|
54.5
|
1.0
|
CE2
|
A:PHE405
|
4.0
|
61.2
|
1.0
|
C
|
A:ILE403
|
4.1
|
62.8
|
1.0
|
N
|
A:GLY376
|
4.1
|
61.4
|
1.0
|
CG2
|
A:VAL378
|
4.2
|
63.8
|
1.0
|
C15
|
A:QLH921
|
4.4
|
61.2
|
1.0
|
CA
|
A:ILE403
|
4.5
|
62.0
|
1.0
|
C
|
A:GLY376
|
4.6
|
62.4
|
1.0
|
OH
|
B:TYR567
|
4.6
|
77.2
|
1.0
|
CZ
|
A:PHE346
|
4.6
|
55.0
|
1.0
|
CZ
|
A:PHE405
|
4.7
|
61.1
|
1.0
|
CG1
|
A:ILE403
|
4.7
|
61.4
|
1.0
|
CD1
|
A:ILE403
|
4.8
|
62.1
|
1.0
|
N11
|
A:QLH921
|
4.8
|
63.0
|
1.0
|
O
|
A:GLY376
|
4.9
|
62.3
|
1.0
|
CE2
|
B:TYR567
|
4.9
|
73.9
|
1.0
|
CD2
|
A:PHE405
|
5.0
|
61.4
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 6zjz
Go back to
Fluorine Binding Sites List in 6zjz
Fluorine binding site 2 out
of 6 in the Discovery of M5049: A Novel Selective TLR7/8 Inhibitor For Treatment of Autoimmunity
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Discovery of M5049: A Novel Selective TLR7/8 Inhibitor For Treatment of Autoimmunity within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F921
b:60.9
occ:1.00
|
F22
|
A:QLH921
|
0.0
|
60.9
|
1.0
|
C19
|
A:QLH921
|
1.4
|
60.6
|
1.0
|
F23
|
A:QLH921
|
2.3
|
60.4
|
1.0
|
F21
|
A:QLH921
|
2.3
|
61.1
|
1.0
|
C17
|
A:QLH921
|
2.4
|
61.1
|
1.0
|
C18
|
A:QLH921
|
2.7
|
62.2
|
1.0
|
CD1
|
A:TYR348
|
2.9
|
67.6
|
1.0
|
CE1
|
A:TYR348
|
3.1
|
68.5
|
1.0
|
CA
|
A:GLY376
|
3.4
|
62.0
|
1.0
|
CG2
|
A:VAL378
|
3.5
|
63.8
|
1.0
|
O
|
A:GLY376
|
3.6
|
62.3
|
1.0
|
C16
|
A:QLH921
|
3.7
|
61.1
|
1.0
|
CD1
|
A:PHE346
|
3.7
|
54.5
|
1.0
|
CG
|
A:TYR348
|
3.8
|
67.7
|
1.0
|
C
|
A:GLY376
|
3.9
|
62.4
|
1.0
|
N11
|
A:QLH921
|
4.1
|
63.0
|
1.0
|
CE1
|
A:PHE346
|
4.1
|
55.0
|
1.0
|
CZ
|
A:TYR348
|
4.1
|
70.5
|
1.0
|
C10
|
A:QLH921
|
4.5
|
65.4
|
1.0
|
CB
|
A:TYR348
|
4.5
|
66.7
|
1.0
|
O
|
A:ILE403
|
4.6
|
63.6
|
1.0
|
CD2
|
A:TYR348
|
4.7
|
69.1
|
1.0
|
N
|
A:GLY376
|
4.7
|
61.4
|
1.0
|
CZ
|
B:PHE568
|
4.8
|
75.2
|
1.0
|
CE2
|
A:TYR348
|
4.8
|
69.5
|
1.0
|
C15
|
A:QLH921
|
4.8
|
61.2
|
1.0
|
C4
|
A:QLH921
|
4.8
|
64.7
|
1.0
|
CG
|
A:PHE346
|
4.8
|
55.2
|
1.0
|
OH
|
A:TYR348
|
4.9
|
73.5
|
1.0
|
CB
|
A:VAL378
|
4.9
|
64.2
|
1.0
|
C14
|
A:QLH921
|
4.9
|
62.2
|
1.0
|
CA
|
A:PHE346
|
5.0
|
59.0
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 6zjz
Go back to
Fluorine Binding Sites List in 6zjz
Fluorine binding site 3 out
of 6 in the Discovery of M5049: A Novel Selective TLR7/8 Inhibitor For Treatment of Autoimmunity
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Discovery of M5049: A Novel Selective TLR7/8 Inhibitor For Treatment of Autoimmunity within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F921
b:60.4
occ:1.00
|
F23
|
A:QLH921
|
0.0
|
60.4
|
1.0
|
C19
|
A:QLH921
|
1.4
|
60.6
|
1.0
|
F21
|
A:QLH921
|
2.3
|
61.1
|
1.0
|
F22
|
A:QLH921
|
2.3
|
60.9
|
1.0
|
C17
|
A:QLH921
|
2.4
|
61.1
|
1.0
|
C16
|
A:QLH921
|
2.7
|
61.1
|
1.0
|
C18
|
A:QLH921
|
3.0
|
62.2
|
1.0
|
CZ
|
B:PHE568
|
3.2
|
75.2
|
1.0
|
CE1
|
A:PHE346
|
3.3
|
55.0
|
1.0
|
CD1
|
A:PHE346
|
3.3
|
54.5
|
1.0
|
CE1
|
B:PHE568
|
3.7
|
75.4
|
1.0
|
CE2
|
B:TYR567
|
3.7
|
73.9
|
1.0
|
CE1
|
A:TYR348
|
4.0
|
68.5
|
1.0
|
C15
|
A:QLH921
|
4.1
|
61.2
|
1.0
|
N11
|
A:QLH921
|
4.2
|
63.0
|
1.0
|
CE2
|
B:PHE568
|
4.3
|
76.1
|
1.0
|
CD2
|
B:TYR567
|
4.3
|
73.5
|
1.0
|
C14
|
A:QLH921
|
4.4
|
62.2
|
1.0
|
CZ
|
B:TYR567
|
4.4
|
75.2
|
1.0
|
CD1
|
A:TYR348
|
4.5
|
67.6
|
1.0
|
OH
|
B:TYR567
|
4.5
|
77.2
|
1.0
|
CZ
|
A:PHE346
|
4.6
|
55.0
|
1.0
|
CG
|
A:PHE346
|
4.6
|
55.2
|
1.0
|
CG2
|
A:ILE403
|
4.8
|
60.8
|
1.0
|
CA
|
A:GLY376
|
4.8
|
62.0
|
1.0
|
CZ
|
A:TYR348
|
4.8
|
70.5
|
1.0
|
OH
|
A:TYR348
|
5.0
|
73.5
|
1.0
|
N20
|
A:QLH921
|
5.0
|
60.6
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 6zjz
Go back to
Fluorine Binding Sites List in 6zjz
Fluorine binding site 4 out
of 6 in the Discovery of M5049: A Novel Selective TLR7/8 Inhibitor For Treatment of Autoimmunity
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Discovery of M5049: A Novel Selective TLR7/8 Inhibitor For Treatment of Autoimmunity within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F918
b:66.1
occ:1.00
|
F21
|
B:QLH918
|
0.0
|
66.1
|
1.0
|
C19
|
B:QLH918
|
1.4
|
66.3
|
1.0
|
F22
|
B:QLH918
|
2.3
|
66.3
|
1.0
|
F23
|
B:QLH918
|
2.3
|
66.3
|
1.0
|
C17
|
B:QLH918
|
2.4
|
66.7
|
1.0
|
C16
|
B:QLH918
|
2.9
|
66.7
|
1.0
|
CG2
|
B:ILE403
|
3.2
|
67.1
|
1.0
|
O
|
B:ILE403
|
3.3
|
67.9
|
1.0
|
CE1
|
B:PHE346
|
3.6
|
72.2
|
1.0
|
CA
|
B:GLY376
|
3.6
|
70.6
|
1.0
|
C18
|
B:QLH918
|
3.7
|
67.1
|
1.0
|
CB
|
B:ILE403
|
3.7
|
67.2
|
1.0
|
CE2
|
B:PHE405
|
3.9
|
66.4
|
1.0
|
CD1
|
B:PHE346
|
4.0
|
71.8
|
1.0
|
CG2
|
B:VAL378
|
4.2
|
74.5
|
1.0
|
C
|
B:ILE403
|
4.3
|
67.6
|
1.0
|
N
|
B:GLY376
|
4.3
|
70.5
|
1.0
|
C15
|
B:QLH918
|
4.4
|
66.8
|
1.0
|
OH
|
A:TYR567
|
4.5
|
96.7
|
1.0
|
CZ
|
B:PHE405
|
4.6
|
66.7
|
1.0
|
CA
|
B:ILE403
|
4.6
|
66.8
|
1.0
|
CE2
|
A:TYR567
|
4.7
|
94.0
|
1.0
|
C
|
B:GLY376
|
4.7
|
70.7
|
1.0
|
CZ
|
B:PHE346
|
4.8
|
71.7
|
1.0
|
N11
|
B:QLH918
|
4.8
|
67.5
|
1.0
|
CG1
|
B:ILE403
|
4.9
|
68.2
|
1.0
|
CD2
|
B:PHE405
|
4.9
|
66.4
|
1.0
|
CD1
|
B:ILE403
|
4.9
|
69.2
|
1.0
|
CZ
|
A:TYR567
|
5.0
|
94.9
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 6zjz
Go back to
Fluorine Binding Sites List in 6zjz
Fluorine binding site 5 out
of 6 in the Discovery of M5049: A Novel Selective TLR7/8 Inhibitor For Treatment of Autoimmunity
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Discovery of M5049: A Novel Selective TLR7/8 Inhibitor For Treatment of Autoimmunity within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F918
b:66.3
occ:1.00
|
F22
|
B:QLH918
|
0.0
|
66.3
|
1.0
|
C19
|
B:QLH918
|
1.4
|
66.3
|
1.0
|
F23
|
B:QLH918
|
2.3
|
66.3
|
1.0
|
F21
|
B:QLH918
|
2.3
|
66.1
|
1.0
|
C17
|
B:QLH918
|
2.4
|
66.7
|
1.0
|
C18
|
B:QLH918
|
2.7
|
67.1
|
1.0
|
CD1
|
B:TYR348
|
3.0
|
78.1
|
1.0
|
CE1
|
B:TYR348
|
3.1
|
79.0
|
1.0
|
CG2
|
B:VAL378
|
3.3
|
74.5
|
1.0
|
CA
|
B:GLY376
|
3.5
|
70.6
|
1.0
|
O
|
B:GLY376
|
3.7
|
69.7
|
1.0
|
C16
|
B:QLH918
|
3.7
|
66.7
|
1.0
|
CG
|
B:TYR348
|
3.8
|
77.2
|
1.0
|
C
|
B:GLY376
|
3.9
|
70.7
|
1.0
|
CD1
|
B:PHE346
|
3.9
|
71.8
|
1.0
|
CZ
|
B:TYR348
|
4.1
|
80.0
|
1.0
|
N11
|
B:QLH918
|
4.1
|
67.5
|
1.0
|
CE1
|
B:PHE346
|
4.4
|
72.2
|
1.0
|
CB
|
B:TYR348
|
4.4
|
76.9
|
1.0
|
C10
|
B:QLH918
|
4.4
|
68.3
|
1.0
|
CD2
|
B:TYR348
|
4.6
|
78.0
|
1.0
|
O
|
B:ILE403
|
4.6
|
67.9
|
1.0
|
CE2
|
B:TYR348
|
4.7
|
78.8
|
1.0
|
CB
|
B:VAL378
|
4.7
|
75.0
|
1.0
|
CZ
|
A:PHE568
|
4.8
|
102.4
|
1.0
|
N
|
B:GLY376
|
4.8
|
70.5
|
1.0
|
OH
|
B:TYR348
|
4.8
|
81.6
|
1.0
|
C15
|
B:QLH918
|
4.9
|
66.8
|
1.0
|
C4
|
B:QLH918
|
4.9
|
67.9
|
1.0
|
C14
|
B:QLH918
|
5.0
|
67.2
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 6zjz
Go back to
Fluorine Binding Sites List in 6zjz
Fluorine binding site 6 out
of 6 in the Discovery of M5049: A Novel Selective TLR7/8 Inhibitor For Treatment of Autoimmunity
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Discovery of M5049: A Novel Selective TLR7/8 Inhibitor For Treatment of Autoimmunity within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F918
b:66.3
occ:1.00
|
F23
|
B:QLH918
|
0.0
|
66.3
|
1.0
|
C19
|
B:QLH918
|
1.4
|
66.3
|
1.0
|
F22
|
B:QLH918
|
2.3
|
66.3
|
1.0
|
F21
|
B:QLH918
|
2.3
|
66.1
|
1.0
|
C17
|
B:QLH918
|
2.4
|
66.7
|
1.0
|
C16
|
B:QLH918
|
2.8
|
66.7
|
1.0
|
C18
|
B:QLH918
|
2.9
|
67.1
|
1.0
|
CZ
|
A:PHE568
|
3.0
|
102.4
|
1.0
|
CD1
|
B:PHE346
|
3.5
|
71.8
|
1.0
|
CE1
|
A:PHE568
|
3.6
|
102.4
|
1.0
|
CE1
|
B:PHE346
|
3.6
|
72.2
|
1.0
|
CE2
|
A:TYR567
|
3.7
|
94.0
|
1.0
|
CE1
|
B:TYR348
|
3.8
|
79.0
|
1.0
|
CE2
|
A:PHE568
|
4.0
|
102.8
|
1.0
|
C15
|
B:QLH918
|
4.1
|
66.8
|
1.0
|
N11
|
B:QLH918
|
4.2
|
67.5
|
1.0
|
CD2
|
A:TYR567
|
4.2
|
93.1
|
1.0
|
CD1
|
B:TYR348
|
4.3
|
78.1
|
1.0
|
C14
|
B:QLH918
|
4.3
|
67.2
|
1.0
|
CZ
|
B:TYR348
|
4.5
|
80.0
|
1.0
|
CZ
|
A:TYR567
|
4.5
|
94.9
|
1.0
|
OH
|
B:TYR348
|
4.6
|
81.6
|
1.0
|
OH
|
A:TYR567
|
4.7
|
96.7
|
1.0
|
CG
|
B:PHE346
|
4.8
|
71.9
|
1.0
|
CA
|
B:GLY376
|
4.9
|
70.6
|
1.0
|
CZ
|
B:PHE346
|
4.9
|
71.7
|
1.0
|
N20
|
B:QLH918
|
4.9
|
66.4
|
1.0
|
CD1
|
A:PHE568
|
5.0
|
101.6
|
1.0
|
CG2
|
B:ILE403
|
5.0
|
67.1
|
1.0
|
|
Reference:
J.Vlach,
A.T.Bender,
M.Przetak,
A.Pereira,
A.Deshpande,
T.Johnson,
S.Reissig,
E.Tzvetkov,
D.Musil,
N.Tahmassian-Morse,
P.Haselmayer,
S.Favre-Zimmerli,
S.L.Okitsu,
R.L.Walsky,
B.Sherer.
Discovery of M5049: A Novel Selective TLR7/8 Inhibitor For Treatment of Autoimmunity. J.Pharmacol.Exp.Ther. 2020.
ISSN: ESSN 1521-0103
PubMed: 33328334
DOI: 10.1124/JPET.120.000275
Page generated: Fri Aug 2 05:16:22 2024
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