Fluorine in PDB 6xf3: Crystal Structure of Sting in Complex with E7766

The structure of Crystal Structure of Sting in Complex with E7766, PDB code: 6xf3 was solved by Y.Chen, J.Y.Wang, D.-S.Kim, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.46 / 2.38
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	33.82, 78.11, 132.212, 90, 90, 90
R / Rfree (%)	20.8 / 26.1

The binding sites of Fluorine atom in the Crystal Structure of Sting in Complex with E7766 (pdb code 6xf3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Sting in Complex with E7766, PDB code: 6xf3:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Sting in Complex with E7766


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 Sting in Complex with E7766 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:13.3 occ:0.50 F1 A:V5V401 0.0 13.3 0.5 F1 A:V5V401 0.1 13.8 0.5 C A:V5V401 1.3 13.6 0.5 C A:V5V401 1.4 13.2 0.5 C3 A:V5V401 2.3 13.6 0.5 C1 A:V5V401 2.3 13.6 0.5 C1 A:V5V401 2.3 13.2 0.5 C3 A:V5V401 2.4 13.1 0.5 C2 A:V5V401 2.6 13.6 0.5 O1 A:V5V401 2.6 13.7 0.5 O1 A:V5V401 2.7 13.1 0.5 C2 A:V5V401 2.8 13.1 0.5 O A:V5V401 2.9 13.6 0.5 O A:V5V401 3.0 13.2 0.5 CD A:PRO264 3.2 16.0 1.0 CG A:PRO264 3.3 16.3 1.0 CD1 A:TYR163 3.3 12.7 1.0 O A:HOH531 3.4 11.5 1.0 N A:V5V401 3.6 13.7 0.5 N A:V5V401 3.6 13.3 0.5 CE1 A:TYR163 3.7 12.4 1.0 O3 A:V5V401 3.7 13.5 0.5 CB A:THR263 3.7 15.0 1.0 P A:V5V401 3.7 13.6 0.5 P A:V5V401 3.8 13.0 0.5 N A:PRO264 4.0 16.1 1.0 S1 A:V5V401 4.0 12.9 0.5 OG1 A:THR263 4.1 15.0 1.0 C4 A:V5V401 4.1 13.6 0.5 N2 A:V5V401 4.2 13.3 0.5 N2 A:V5V401 4.2 13.7 0.5 C5 A:V5V401 4.3 13.3 0.5 C5 A:V5V401 4.3 13.7 0.5 C4 A:V5V401 4.3 13.1 0.5 CA A:THR263 4.4 15.3 1.0 N A:THR263 4.4 15.0 1.0 C A:THR263 4.5 15.5 1.0 O A:HOH548 4.5 26.9 1.0 CG A:TYR163 4.5 12.8 1.0 C7 A:V5V401 4.6 13.7 0.5 O3 A:V5V401 4.6 13.0 0.5 C7 A:V5V401 4.7 13.3 0.5 CB A:PRO264 4.7 16.4 1.0 CG2 A:THR263 4.7 15.2 1.0 O A:HOH501 4.7 23.7 1.0 O2 A:V5V401 4.8 13.6 0.5 CA A:PRO264 4.8 16.5 1.0 S1 A:V5V401 4.9 13.8 0.5 O6 A:V5V401 4.9 13.6 0.5 O6 A:V5V401 4.9 13.1 0.5 CB A:TYR163 5.0 13.1 1.0 O2 A:V5V401 5.0 13.1 0.5

Fluorine binding site 2 out of 4 in the Crystal Structure of Sting in Complex with E7766


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 Sting in Complex with E7766 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:13.8 occ:0.50 F1 A:V5V401 0.0 13.8 0.5 F1 A:V5V401 0.1 13.3 0.5 C A:V5V401 1.4 13.6 0.5 C A:V5V401 1.4 13.2 0.5 C1 A:V5V401 2.3 13.6 0.5 C3 A:V5V401 2.4 13.6 0.5 C1 A:V5V401 2.4 13.2 0.5 C3 A:V5V401 2.4 13.1 0.5 O1 A:V5V401 2.7 13.7 0.5 C2 A:V5V401 2.8 13.6 0.5 O1 A:V5V401 2.8 13.1 0.5 C2 A:V5V401 2.9 13.1 0.5 O A:V5V401 2.9 13.6 0.5 O A:V5V401 3.0 13.2 0.5 CD A:PRO264 3.2 16.0 1.0 O A:HOH531 3.2 11.5 1.0 CD1 A:TYR163 3.3 12.7 1.0 CG A:PRO264 3.3 16.3 1.0 N A:V5V401 3.6 13.7 0.5 N A:V5V401 3.6 13.3 0.5 CB A:THR263 3.6 15.0 1.0 CE1 A:TYR163 3.6 12.4 1.0 O3 A:V5V401 3.7 13.5 0.5 P A:V5V401 3.8 13.6 0.5 P A:V5V401 3.9 13.0 0.5 N A:PRO264 4.0 16.1 1.0 S1 A:V5V401 4.0 12.9 0.5 OG1 A:THR263 4.0 15.0 1.0 N2 A:V5V401 4.1 13.3 0.5 N2 A:V5V401 4.1 13.7 0.5 C4 A:V5V401 4.3 13.6 0.5 C5 A:V5V401 4.3 13.3 0.5 C5 A:V5V401 4.3 13.7 0.5 CA A:THR263 4.3 15.3 1.0 N A:THR263 4.3 15.0 1.0 C4 A:V5V401 4.4 13.1 0.5 C A:THR263 4.4 15.5 1.0 CG A:TYR163 4.6 12.8 1.0 CG2 A:THR263 4.6 15.2 1.0 O A:HOH548 4.6 26.9 1.0 C7 A:V5V401 4.6 13.7 0.5 C7 A:V5V401 4.7 13.3 0.5 O3 A:V5V401 4.7 13.0 0.5 CB A:PRO264 4.7 16.4 1.0 O A:HOH501 4.8 23.7 1.0 CA A:PRO264 4.8 16.5 1.0 O2 A:V5V401 4.9 13.6 0.5 S1 A:V5V401 4.9 13.8 0.5 NH1 B:ARG238 4.9 20.1 0.5 CZ A:TYR163 5.0 12.3 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Sting in Complex with E7766


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Sting in Complex with E7766 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:13.3 occ:0.50 F A:V5V401 0.0 13.3 0.5 F A:V5V401 0.0 13.7 0.5 C10 A:V5V401 1.4 13.2 0.5 C10 A:V5V401 1.4 13.6 0.5 C13 A:V5V401 2.3 13.2 0.5 C13 A:V5V401 2.4 13.6 0.5 C11 A:V5V401 2.4 13.2 0.5 C11 A:V5V401 2.4 13.6 0.5 O5 A:V5V401 2.7 13.6 0.5 C12 A:V5V401 2.8 13.2 0.5 O5 A:V5V401 2.8 13.2 0.5 C12 A:V5V401 2.9 13.6 0.5 O4 A:V5V401 3.0 13.1 0.5 O4 A:V5V401 3.1 13.5 0.5 CD B:PRO264 3.2 16.2 1.0 O B:HOH417 3.3 14.2 1.0 CD1 B:TYR163 3.3 13.9 1.0 CG B:PRO264 3.4 16.3 1.0 O7 A:V5V401 3.6 13.0 0.5 CB B:THR263 3.6 15.5 1.0 CE1 B:TYR163 3.6 13.9 1.0 N5 A:V5V401 3.6 13.4 0.5 N5 A:V5V401 3.6 13.8 0.5 P1 A:V5V401 3.7 13.1 0.5 P1 A:V5V401 3.8 13.6 0.5 S A:V5V401 4.0 13.5 0.5 OG1 B:THR263 4.0 15.3 1.0 N B:PRO264 4.0 16.3 1.0 N7 A:V5V401 4.0 13.9 0.5 N7 A:V5V401 4.1 13.6 0.5 C14 A:V5V401 4.2 13.1 0.5 C15 A:V5V401 4.3 13.8 0.5 C15 A:V5V401 4.3 13.4 0.5 CA B:THR263 4.3 15.8 1.0 N B:THR263 4.3 15.7 1.0 C14 A:V5V401 4.4 13.6 0.5 C B:THR263 4.4 16.0 1.0 CG2 B:THR263 4.5 15.5 1.0 CG B:TYR163 4.6 14.0 1.0 O7 A:V5V401 4.7 13.7 0.5 C17 A:V5V401 4.7 13.4 0.5 O B:HOH401 4.7 28.9 1.0 CB B:PRO264 4.7 16.4 1.0 C17 A:V5V401 4.7 13.7 0.5 O A:HOH556 4.8 19.7 1.0 S A:V5V401 4.8 13.2 0.5 CA B:PRO264 4.8 16.7 1.0 O6 A:V5V401 4.9 13.1 0.5 O2 A:V5V401 4.9 13.6 0.5 CZ B:TYR163 4.9 13.8 1.0 O2 A:V5V401 5.0 13.1 0.5 NH2 A:ARG238 5.0 20.5 0.5 NH1 A:ARG238 5.0 20.1 0.5

Fluorine binding site 4 out of 4 in the Crystal Structure of Sting in Complex with E7766


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Sting in Complex with E7766 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:13.7 occ:0.50 F A:V5V401 0.0 13.7 0.5 F A:V5V401 0.0 13.3 0.5 C10 A:V5V401 1.3 13.2 0.5 C10 A:V5V401 1.4 13.6 0.5 C13 A:V5V401 2.3 13.2 0.5 C13 A:V5V401 2.3 13.6 0.5 C11 A:V5V401 2.3 13.2 0.5 C11 A:V5V401 2.4 13.6 0.5 O5 A:V5V401 2.7 13.6 0.5 C12 A:V5V401 2.7 13.2 0.5 O5 A:V5V401 2.7 13.2 0.5 C12 A:V5V401 2.8 13.6 0.5 O4 A:V5V401 3.0 13.1 0.5 O4 A:V5V401 3.0 13.5 0.5 CD B:PRO264 3.2 16.2 1.0 O B:HOH417 3.3 14.2 1.0 CD1 B:TYR163 3.3 13.9 1.0 CG B:PRO264 3.4 16.3 1.0 O7 A:V5V401 3.6 13.0 0.5 N5 A:V5V401 3.6 13.4 0.5 N5 A:V5V401 3.6 13.8 0.5 CE1 B:TYR163 3.6 13.9 1.0 CB B:THR263 3.6 15.5 1.0 P1 A:V5V401 3.7 13.1 0.5 P1 A:V5V401 3.8 13.6 0.5 S A:V5V401 4.0 13.5 0.5 N B:PRO264 4.0 16.3 1.0 OG1 B:THR263 4.0 15.3 1.0 N7 A:V5V401 4.0 13.9 0.5 N7 A:V5V401 4.1 13.6 0.5 C14 A:V5V401 4.2 13.1 0.5 C15 A:V5V401 4.2 13.8 0.5 C15 A:V5V401 4.3 13.4 0.5 C14 A:V5V401 4.3 13.6 0.5 CA B:THR263 4.3 15.8 1.0 N B:THR263 4.3 15.7 1.0 C B:THR263 4.5 16.0 1.0 CG B:TYR163 4.6 14.0 1.0 CG2 B:THR263 4.6 15.5 1.0 C17 A:V5V401 4.7 13.4 0.5 O7 A:V5V401 4.7 13.7 0.5 O B:HOH401 4.7 28.9 1.0 C17 A:V5V401 4.7 13.7 0.5 CB B:PRO264 4.7 16.4 1.0 O A:HOH556 4.8 19.7 1.0 S A:V5V401 4.8 13.2 0.5 O6 A:V5V401 4.8 13.1 0.5 CA B:PRO264 4.9 16.7 1.0 O2 A:V5V401 4.9 13.6 0.5 O2 A:V5V401 4.9 13.1 0.5 CZ B:TYR163 4.9 13.8 1.0 NH2 A:ARG238 5.0 20.5 0.5 NH1 A:ARG238 5.0 20.1 0.5

D.S.Kim, A.Endo, F.G.Fang, K.C.Huang, X.Bao, H.W.Choi, U.Majumder, Y.Y.Shen, S.Mathieu, X.Zhu, K.Sanders, T.Noland, M.H.Hao, Y.Chen, J.Y.Wang, S.Yasui, K.Tendyke, J.Wu, C.Ingersoll, K.A.Loiacono, J.E.Hutz, N.Sarwar. E7766, A Macrocycle-Bridged Stimulator of Interferon Genes (Sting) Agonist with Potent Pan-Genotypic Activity. Chemmedchem 2021.
ISSN: ESSN 1860-7187
PubMed: 33522135
DOI: 10.1002/CMDC.202100068