Fluorine in PDB 6lw0: Crystal Structure of TLR7/Cpd-6 (Dsr-139293) Complex

The structure of Crystal Structure of TLR7/Cpd-6 (Dsr-139293) Complex, PDB code: 6lw0 was solved by Z.Zhang, U.Ohto, T.Shimizu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.29 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	98.152, 139.401, 148.980, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 26

The binding sites of Fluorine atom in the Crystal Structure of TLR7/Cpd-6 (Dsr-139293) Complex (pdb code 6lw0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of TLR7/Cpd-6 (Dsr-139293) Complex, PDB code: 6lw0:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of TLR7/Cpd-6 (Dsr-139293) Complex


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 TLR7/Cpd-6 (Dsr-139293) Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F1015 b:81.9 occ:1.00 F B:EX01015 0.0 81.9 1.0 C17 B:EX01015 1.4 84.3 1.0 C18 B:EX01015 2.4 77.4 1.0 C15 B:EX01015 2.5 73.9 1.0 OG1 A:THR532 2.8 72.1 1.0 N A:THR532 3.3 63.8 1.0 N5 B:EX01015 3.6 76.8 1.0 CB A:THR532 3.7 66.8 1.0 C14 B:EX01015 3.7 67.7 1.0 CG2 A:THR532 3.8 63.1 1.0 CA A:GLN531 4.1 60.3 1.0 CE B:LYS432 4.1 71.1 1.0 CA A:THR532 4.1 63.9 1.0 C16 B:EX01015 4.1 70.9 1.0 C A:GLN531 4.2 61.0 1.0 NZ B:LYS432 4.3 69.7 1.0 CD B:LYS432 4.5 64.4 1.0 O A:SER530 4.7 68.2 1.0 CB A:GLN531 4.7 63.0 1.0 CG A:GLN531 4.9 68.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of TLR7/Cpd-6 (Dsr-139293) Complex


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 TLR7/Cpd-6 (Dsr-139293) Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F1010 b:67.8 occ:1.00 F A:EX01010 0.0 67.8 1.0 C17 A:EX01010 1.4 78.8 1.0 C18 A:EX01010 2.4 75.0 1.0 C15 A:EX01010 2.5 76.4 1.0 NZ A:LYS432 3.3 59.1 1.0 N B:THR532 3.4 61.3 1.0 OG1 B:THR532 3.4 55.9 1.0 N5 A:EX01010 3.6 73.3 1.0 CA B:GLN531 3.7 55.3 1.0 C14 A:EX01010 3.7 70.3 1.0 CE A:LYS432 3.7 67.9 1.0 CG2 B:THR532 4.0 60.9 1.0 C B:GLN531 4.0 57.0 1.0 O B:SER530 4.1 66.2 1.0 C16 A:EX01010 4.1 71.2 1.0 CB B:THR532 4.2 57.3 1.0 CD A:LYS432 4.2 64.1 1.0 CB B:GLN531 4.3 52.4 1.0 CA B:THR532 4.4 57.9 1.0 OD2 B:ASP555 4.7 58.8 1.0 N B:GLN531 4.7 58.7 1.0 C B:SER530 4.8 54.1 1.0

S.Tojo, Z.Zhang, H.Matsui, M.Tahara, M.Ikeguchi, M.Kochi, M.Kamada, H.Shigematsu, A.Tsutsumi, N.Adachi, T.Shibata, M.Yamamoto, M.Kikkawa, T.Senda, Y.Isobe, U.Ohto, T.Shimizu. Structural Analysis Reveals TLR7 Dynamics Underlying Antagonism. Nat Commun V. 11 5204 2020.
ISSN: ESSN 2041-1723
PubMed: 33060576
DOI: 10.1038/S41467-020-19025-Z