Fluorine in PDB 7r53: Crystal Structure of Human TLR8 in Complex with Compound 15

The structure of Crystal Structure of Human TLR8 in Complex with Compound 15, PDB code: 7r53 was solved by M.Faller, F.Zink, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	68.48 / 3.12
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	164.882, 89.065, 152.273, 90, 120.26, 90
R / Rfree (%)	23.8 / 26.9

The binding sites of Fluorine atom in the Crystal Structure of Human TLR8 in Complex with Compound 15 (pdb code 7r53). 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 Human TLR8 in Complex with Compound 15, PDB code: 7r53:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human TLR8 in Complex with Compound 15


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 Human TLR8 in Complex with Compound 15 within 5.0Å range: probe atom residue distance (Å) B Occ A:F907 b:64.5 occ:1.00 F28 A:I5N907 0.0 64.5 1.0 C26 A:I5N907 1.4 64.1 1.0 C21 A:I5N907 2.3 63.9 1.0 C25 A:I5N907 2.4 64.0 1.0 N24 A:I5N907 2.7 64.0 1.0 C22 A:I5N907 2.7 63.8 1.0 C23 A:I5N907 3.3 63.9 1.0 N20 A:I5N907 3.6 63.7 1.0 OG A:SER516 3.7 61.6 1.0 N8 A:I5N907 4.2 63.4 1.0 C9 A:I5N907 4.3 63.5 1.0 CB A:SER516 4.6 59.2 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human TLR8 in Complex with Compound 15


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 Human TLR8 in Complex with Compound 15 within 5.0Å range: probe atom residue distance (Å) B Occ A:F908 b:63.8 occ:1.00 F28 A:I5N908 0.0 63.8 1.0 C26 A:I5N908 1.4 63.6 1.0 C21 A:I5N908 2.4 63.5 1.0 C25 A:I5N908 2.4 63.5 1.0 N24 A:I5N908 2.8 63.5 1.0 C22 A:I5N908 2.8 63.6 1.0 C23 A:I5N908 3.4 63.6 1.0 OG B:SER516 3.5 70.1 1.0 N20 A:I5N908 3.6 63.2 1.0 N8 A:I5N908 4.3 62.6 1.0 CB B:SER516 4.3 68.4 1.0 C9 A:I5N908 4.4 62.8 1.0 NE B:ARG541 4.4 84.2 1.0

C.Betschart, M.Faller, F.Zink, R.Hemmig, J.Blank, E.Vangrevelinghe, M.Bourrel, R.Glatthar, D.Behnke, K.Barker, A.Heizmann, D.Angst, P.Nimsgern, S.Jacquier, T.Junt, G.Zipfel, G.Ruzzante, P.Loetscher, S.Limonta, S.Hawtin, C.B.Andre, T.Boulay, R.Feifel, T.Knoepfel. Structure-Based Optimization of A Fragment-Like TLR8 Binding Screening Hit to An in Vivo Efficacious TLR7/8 Antagonist. Acs Med.Chem.Lett. V. 13 658 2022.
ISSN: ISSN 1948-5875
PubMed: 35450354
DOI: 10.1021/ACSMEDCHEMLETT.1C00696