Fluorine in PDB 6zjz: Discovery of M5049: A Novel Selective TLR7/8 Inhibitor For Treatment of Autoimmunity

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

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 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 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 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 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 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 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

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