Fluorine in PDB 6xnn: Crystal Structure of Mouse Sting Ctd Complex with Sr-717.

The structure of Crystal Structure of Mouse Sting Ctd Complex with Sr-717., PDB code: 6xnn was solved by E.N.Chin, C.Yu, D.W.Wolan, H.M.Petrassi, L.L.Lairson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.44 / 2.49
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	65.680, 65.680, 172.577, 90.00, 90.00, 90.00
R / Rfree (%)	22.2 / 27.1

The binding sites of Fluorine atom in the Crystal Structure of Mouse Sting Ctd Complex with Sr-717. (pdb code 6xnn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Crystal Structure of Mouse Sting Ctd Complex with Sr-717., PDB code: 6xnn:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in the Crystal Structure of Mouse Sting Ctd Complex with Sr-717.


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 Mouse Sting Ctd Complex with Sr-717. within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:32.3 occ:0.50 F14 A:V67401 0.0 32.3 0.5 F14 A:V67401 0.4 32.8 0.5 C13 A:V67401 1.3 29.4 0.5 C13 A:V67401 1.4 30.2 0.5 C12 A:V67401 2.2 29.9 0.5 C12 A:V67401 2.4 28.8 0.5 C15 A:V67401 2.4 29.0 0.5 C15 A:V67401 2.6 30.1 0.5 F16 A:V67401 2.7 29.8 0.5 F16 A:V67401 3.0 31.0 0.5 C A:SER161 3.2 31.1 1.0 CB A:SER161 3.3 32.8 1.0 O A:SER161 3.3 31.7 1.0 N A:TYR162 3.4 29.9 1.0 C11 A:V67401 3.5 29.1 0.5 C15 B:V67401 3.6 31.3 0.5 C11 A:V67401 3.6 27.9 0.5 C17 A:V67401 3.6 29.1 0.5 C13 B:V67401 3.6 31.0 0.5 C15 B:V67401 3.6 30.8 0.5 C13 B:V67401 3.6 30.5 0.5 F16 B:V67401 3.6 33.2 0.5 F14 B:V67401 3.7 32.6 0.5 F16 B:V67401 3.7 32.7 0.5 F14 B:V67401 3.7 32.1 0.5 C17 A:V67401 3.7 30.3 0.5 CA A:TYR162 3.8 29.0 1.0 CA A:SER161 3.8 32.4 1.0 CG A:PRO263 4.0 39.9 1.0 C18 A:V67401 4.1 28.7 0.5 C18 A:V67401 4.1 29.9 0.5 C17 B:V67401 4.3 31.3 0.5 C17 B:V67401 4.3 30.7 0.5 C12 B:V67401 4.3 30.5 0.5 C12 B:V67401 4.3 30.0 0.5 O9 A:V67401 4.3 26.7 0.5 OG A:SER161 4.3 34.1 1.0 CB A:PRO263 4.5 39.3 1.0 CB A:TYR162 4.5 28.5 1.0 O9 A:V67401 4.5 24.8 0.5 N10 A:V67401 4.6 27.9 0.5 O A:LEU158 4.6 38.7 1.0 OG B:SER161 4.8 49.6 1.0 N10 A:V67401 4.8 26.5 0.5 C11 B:V67401 4.8 30.4 0.5 C18 B:V67401 4.8 30.9 0.5 C11 B:V67401 4.8 29.7 0.5 C18 B:V67401 4.8 30.4 0.5 CD1 A:TYR162 4.9 28.1 1.0 C8 A:V67401 4.9 26.7 0.5 C A:TYR162 5.0 28.9 1.0

Fluorine binding site 2 out of 8 in the Crystal Structure of Mouse Sting Ctd Complex with Sr-717.


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 Mouse Sting Ctd Complex with Sr-717. within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:32.8 occ:0.50 F14 A:V67401 0.0 32.8 0.5 F14 A:V67401 0.4 32.3 0.5 C13 A:V67401 1.3 30.2 0.5 C13 A:V67401 1.4 29.4 0.5 C15 A:V67401 2.2 29.0 0.5 C15 A:V67401 2.3 30.1 0.5 C12 A:V67401 2.4 29.9 0.5 F16 A:V67401 2.4 29.8 0.5 C12 A:V67401 2.5 28.8 0.5 F16 A:V67401 2.7 31.0 0.5 CB A:SER161 3.1 32.8 1.0 C A:SER161 3.3 31.1 1.0 O A:SER161 3.4 31.7 1.0 F14 B:V67401 3.4 32.6 0.5 F14 B:V67401 3.5 32.1 0.5 C17 A:V67401 3.5 29.1 0.5 C13 B:V67401 3.5 31.0 0.5 C13 B:V67401 3.5 30.5 0.5 N A:TYR162 3.6 29.9 1.0 C17 A:V67401 3.6 30.3 0.5 C15 B:V67401 3.6 31.3 0.5 C11 A:V67401 3.6 29.1 0.5 C15 B:V67401 3.6 30.8 0.5 F16 B:V67401 3.7 33.2 0.5 F16 B:V67401 3.7 32.7 0.5 CA A:SER161 3.7 32.4 1.0 C11 A:V67401 3.7 27.9 0.5 OG A:SER161 4.0 34.1 1.0 CA A:TYR162 4.0 29.0 1.0 C18 A:V67401 4.1 28.7 0.5 C18 A:V67401 4.1 29.9 0.5 C12 B:V67401 4.2 30.5 0.5 C12 B:V67401 4.2 30.0 0.5 CG A:PRO263 4.3 39.9 1.0 C17 B:V67401 4.4 31.3 0.5 C17 B:V67401 4.4 30.7 0.5 O9 A:V67401 4.6 26.7 0.5 OG B:SER161 4.6 49.6 1.0 CB A:PRO263 4.7 39.3 1.0 O A:LEU158 4.8 38.7 1.0 CB A:TYR162 4.8 28.5 1.0 N10 A:V67401 4.8 27.9 0.5 C11 B:V67401 4.8 30.4 0.5 C11 B:V67401 4.8 29.7 0.5 O9 A:V67401 4.8 24.8 0.5 C18 B:V67401 4.9 30.9 0.5 C18 B:V67401 4.9 30.4 0.5 N10 A:V67401 4.9 26.5 0.5 N A:SER161 5.0 33.5 1.0

Fluorine binding site 3 out of 8 in the Crystal Structure of Mouse Sting Ctd Complex with Sr-717.


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 Mouse Sting Ctd Complex with Sr-717. within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:29.8 occ:0.50 F16 A:V67401 0.0 29.8 0.5 F16 A:V67401 0.3 31.0 0.5 C15 A:V67401 1.2 30.1 0.5 C15 A:V67401 1.3 29.0 0.5 C13 A:V67401 2.1 30.2 0.5 C17 A:V67401 2.3 29.1 0.5 C13 A:V67401 2.4 29.4 0.5 F14 A:V67401 2.4 32.8 0.5 C17 A:V67401 2.4 30.3 0.5 F14 A:V67401 2.7 32.3 0.5 C12 A:V67401 3.4 29.9 0.5 CB A:SER161 3.4 32.8 1.0 F14 B:V67401 3.5 32.6 0.5 F14 B:V67401 3.5 32.1 0.5 C18 A:V67401 3.6 29.9 0.5 OG A:SER161 3.6 34.1 1.0 C18 A:V67401 3.6 28.7 0.5 C12 A:V67401 3.6 28.8 0.5 CG B:PRO263 3.6 45.2 1.0 CA B:PRO263 3.7 44.8 1.0 O A:SER161 3.7 31.7 1.0 CB B:PRO263 3.8 44.6 1.0 C13 B:V67401 3.9 31.0 0.5 C13 B:V67401 3.9 30.5 0.5 C11 A:V67401 4.0 29.1 0.5 CA A:SER161 4.0 32.4 1.0 C12 B:V67401 4.0 30.5 0.5 C12 B:V67401 4.0 30.0 0.5 C A:SER161 4.0 31.1 1.0 N B:PRO263 4.1 44.2 1.0 C11 A:V67401 4.1 27.9 0.5 OG1 B:THR266 4.2 45.4 1.0 CD B:PRO263 4.3 45.2 1.0 OG1 B:THR262 4.6 43.3 1.0 O A:HOH534 4.7 45.0 1.0 C15 B:V67401 4.8 31.3 0.5 C15 B:V67401 4.8 30.8 0.5 C B:THR262 4.8 43.0 1.0 C19 A:V67401 4.8 29.4 0.5 C19 A:V67401 4.8 30.6 0.5 CA A:GLY165 4.9 30.9 1.0 O9 B:V67401 4.9 29.9 0.5 C11 B:V67401 5.0 30.4 0.5 C11 B:V67401 5.0 29.7 0.5 N A:TYR162 5.0 29.9 1.0

Fluorine binding site 4 out of 8 in the Crystal Structure of Mouse Sting Ctd Complex with Sr-717.


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 Mouse Sting Ctd Complex with Sr-717. within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:31.0 occ:0.50 F16 A:V67401 0.0 31.0 0.5 F16 A:V67401 0.3 29.8 0.5 C15 A:V67401 1.3 30.1 0.5 C15 A:V67401 1.5 29.0 0.5 C17 A:V67401 2.3 29.1 0.5 C17 A:V67401 2.3 30.3 0.5 C13 A:V67401 2.4 30.2 0.5 C13 A:V67401 2.6 29.4 0.5 F14 A:V67401 2.7 32.8 0.5 F14 A:V67401 3.0 32.3 0.5 CG B:PRO263 3.4 45.2 1.0 CA B:PRO263 3.4 44.8 1.0 CB B:PRO263 3.6 44.6 1.0 C18 A:V67401 3.6 29.9 0.5 F14 B:V67401 3.6 32.6 0.5 C12 A:V67401 3.6 29.9 0.5 F14 B:V67401 3.6 32.1 0.5 CB A:SER161 3.6 32.8 1.0 C18 A:V67401 3.6 28.7 0.5 OG A:SER161 3.7 34.1 1.0 N B:PRO263 3.8 44.2 1.0 C12 A:V67401 3.8 28.8 0.5 O A:SER161 3.9 31.7 1.0 CD B:PRO263 4.0 45.2 1.0 C13 B:V67401 4.0 31.0 0.5 C13 B:V67401 4.0 30.5 0.5 C12 B:V67401 4.1 30.5 0.5 C12 B:V67401 4.1 30.0 0.5 C11 A:V67401 4.1 29.1 0.5 OG1 B:THR266 4.2 45.4 1.0 CA A:SER161 4.2 32.4 1.0 C11 A:V67401 4.2 27.9 0.5 C A:SER161 4.3 31.1 1.0 OG1 B:THR262 4.4 43.3 1.0 C B:THR262 4.5 43.0 1.0 O A:HOH534 4.5 45.0 1.0 O B:THR262 4.8 42.8 1.0 C B:PRO263 4.8 45.8 1.0 C19 A:V67401 4.8 29.4 0.5 C19 A:V67401 4.8 30.6 0.5 O9 B:V67401 4.8 29.9 0.5 O21 A:V67401 4.9 31.3 0.5 CA A:GLY165 4.9 30.9 1.0 C15 B:V67401 4.9 31.3 0.5 O9 B:V67401 4.9 29.2 0.5 C15 B:V67401 4.9 30.8 0.5 O21 A:V67401 5.0 32.5 0.5

Fluorine binding site 5 out of 8 in the Crystal Structure of Mouse Sting Ctd Complex with Sr-717.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Mouse Sting Ctd Complex with Sr-717. within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:32.6 occ:0.50 F14 B:V67401 0.0 32.6 0.5 F14 B:V67401 0.0 32.1 0.5 C13 B:V67401 1.3 31.0 0.5 C13 B:V67401 1.4 30.5 0.5 C15 B:V67401 2.3 30.8 0.5 C15 B:V67401 2.3 31.3 0.5 C12 B:V67401 2.4 30.5 0.5 C12 B:V67401 2.4 30.0 0.5 OG B:SER161 2.6 49.6 1.0 F16 B:V67401 2.7 32.7 0.5 F16 B:V67401 2.7 33.2 0.5 C B:SER161 3.4 47.7 1.0 F14 A:V67401 3.4 32.8 0.5 CB B:SER161 3.5 47.8 1.0 N B:TYR162 3.5 46.2 1.0 O B:SER161 3.5 48.2 1.0 F16 A:V67401 3.5 29.8 0.5 C13 A:V67401 3.5 30.2 0.5 C11 B:V67401 3.6 30.4 0.5 C17 B:V67401 3.6 30.7 0.5 C17 B:V67401 3.6 31.3 0.5 C11 B:V67401 3.6 29.7 0.5 F16 A:V67401 3.6 31.0 0.5 C15 A:V67401 3.6 29.0 0.5 C15 A:V67401 3.6 30.1 0.5 F14 A:V67401 3.7 32.3 0.5 C13 A:V67401 3.7 29.4 0.5 CA B:TYR162 3.8 45.2 1.0 CA B:SER161 4.0 49.2 1.0 CG B:PRO263 4.1 45.2 1.0 C18 B:V67401 4.1 30.9 0.5 C18 B:V67401 4.1 30.4 0.5 C12 A:V67401 4.3 29.9 0.5 C17 A:V67401 4.4 29.1 0.5 C17 A:V67401 4.4 30.3 0.5 C12 A:V67401 4.5 28.8 0.5 O9 B:V67401 4.6 29.9 0.5 CB B:TYR162 4.6 44.4 1.0 O9 B:V67401 4.6 29.2 0.5 O B:LEU158 4.6 51.4 1.0 N10 B:V67401 4.8 31.3 0.5 N10 B:V67401 4.8 30.6 0.5 CB B:PRO263 4.8 44.6 1.0 C11 A:V67401 5.0 29.1 0.5

Fluorine binding site 6 out of 8 in the Crystal Structure of Mouse Sting Ctd Complex with Sr-717.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Mouse Sting Ctd Complex with Sr-717. within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:32.1 occ:0.50 F14 B:V67401 0.0 32.1 0.5 F14 B:V67401 0.0 32.6 0.5 C13 B:V67401 1.3 31.0 0.5 C13 B:V67401 1.3 30.5 0.5 C12 B:V67401 2.3 30.5 0.5 C15 B:V67401 2.3 30.8 0.5 C15 B:V67401 2.4 31.3 0.5 C12 B:V67401 2.4 30.0 0.5 OG B:SER161 2.6 49.6 1.0 F16 B:V67401 2.7 32.7 0.5 F16 B:V67401 2.7 33.2 0.5 C B:SER161 3.4 47.7 1.0 F14 A:V67401 3.5 32.8 0.5 CB B:SER161 3.5 47.8 1.0 N B:TYR162 3.5 46.2 1.0 O B:SER161 3.5 48.2 1.0 F16 A:V67401 3.5 29.8 0.5 C13 A:V67401 3.6 30.2 0.5 C11 B:V67401 3.6 30.4 0.5 C17 B:V67401 3.6 30.7 0.5 C11 B:V67401 3.6 29.7 0.5 C17 B:V67401 3.6 31.3 0.5 F16 A:V67401 3.6 31.0 0.5 C15 A:V67401 3.6 29.0 0.5 C15 A:V67401 3.6 30.1 0.5 F14 A:V67401 3.7 32.3 0.5 C13 A:V67401 3.7 29.4 0.5 CA B:TYR162 3.8 45.2 1.0 CA B:SER161 4.0 49.2 1.0 CG B:PRO263 4.0 45.2 1.0 C18 B:V67401 4.1 30.9 0.5 C18 B:V67401 4.1 30.4 0.5 C12 A:V67401 4.3 29.9 0.5 C17 A:V67401 4.4 29.1 0.5 C17 A:V67401 4.4 30.3 0.5 C12 A:V67401 4.5 28.8 0.5 O9 B:V67401 4.5 29.9 0.5 CB B:TYR162 4.5 44.4 1.0 O9 B:V67401 4.6 29.2 0.5 O B:LEU158 4.6 51.4 1.0 N10 B:V67401 4.8 31.3 0.5 N10 B:V67401 4.8 30.6 0.5 CB B:PRO263 4.8 44.6 1.0 C11 A:V67401 5.0 29.1 0.5

Fluorine binding site 7 out of 8 in the Crystal Structure of Mouse Sting Ctd Complex with Sr-717.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Mouse Sting Ctd Complex with Sr-717. within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:33.2 occ:0.50 F16 B:V67401 0.0 33.2 0.5 F16 B:V67401 0.0 32.7 0.5 C15 B:V67401 1.3 31.3 0.5 C15 B:V67401 1.4 30.8 0.5 C17 B:V67401 2.3 31.3 0.5 C17 B:V67401 2.3 30.7 0.5 C13 B:V67401 2.4 31.0 0.5 C13 B:V67401 2.4 30.5 0.5 OG B:SER161 2.5 49.6 1.0 F14 B:V67401 2.7 32.6 0.5 F14 B:V67401 2.7 32.1 0.5 CB A:PRO263 3.1 39.3 1.0 CA A:PRO263 3.3 38.9 1.0 CG A:PRO263 3.5 39.9 1.0 C18 B:V67401 3.6 30.9 0.5 C18 B:V67401 3.6 30.4 0.5 C12 B:V67401 3.6 30.5 0.5 C12 B:V67401 3.6 30.0 0.5 F14 A:V67401 3.6 32.3 0.5 F14 A:V67401 3.7 32.8 0.5 O B:SER161 3.8 48.2 1.0 CB B:SER161 3.9 47.8 1.0 N A:PRO263 4.1 38.4 1.0 C13 A:V67401 4.1 29.4 0.5 OG1 A:THR266 4.1 43.8 1.0 C11 B:V67401 4.1 30.4 0.5 C13 A:V67401 4.1 30.2 0.5 C11 B:V67401 4.1 29.7 0.5 C B:SER161 4.2 47.7 1.0 C12 A:V67401 4.2 29.9 0.5 CA B:SER161 4.3 49.2 1.0 C12 A:V67401 4.3 28.8 0.5 CD A:PRO263 4.4 39.5 1.0 C A:PRO263 4.5 39.6 1.0 O A:HOH539 4.6 48.4 1.0 O A:PRO263 4.6 40.6 1.0 CA B:GLY165 4.7 45.2 1.0 C19 B:V67401 4.8 30.2 0.5 C19 B:V67401 4.8 29.7 0.5 C A:THR262 4.8 38.7 1.0 C15 A:V67401 4.9 29.0 0.5 OG1 A:THR262 4.9 39.1 1.0 C15 A:V67401 5.0 30.1 0.5 O20 B:V67401 5.0 30.6 0.5 O20 B:V67401 5.0 31.1 0.5

Fluorine binding site 8 out of 8 in the Crystal Structure of Mouse Sting Ctd Complex with Sr-717.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Mouse Sting Ctd Complex with Sr-717. within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:32.7 occ:0.50 F16 B:V67401 0.0 32.7 0.5 F16 B:V67401 0.0 33.2 0.5 C15 B:V67401 1.3 31.3 0.5 C15 B:V67401 1.3 30.8 0.5 C17 B:V67401 2.3 31.3 0.5 C13 B:V67401 2.3 31.0 0.5 C17 B:V67401 2.3 30.7 0.5 C13 B:V67401 2.4 30.5 0.5 OG B:SER161 2.5 49.6 1.0 F14 B:V67401 2.7 32.6 0.5 F14 B:V67401 2.7 32.1 0.5 CB A:PRO263 3.2 39.3 1.0 CA A:PRO263 3.4 38.9 1.0 CG A:PRO263 3.5 39.9 1.0 C18 B:V67401 3.6 30.9 0.5 C18 B:V67401 3.6 30.4 0.5 C12 B:V67401 3.6 30.5 0.5 C12 B:V67401 3.6 30.0 0.5 F14 A:V67401 3.7 32.3 0.5 F14 A:V67401 3.7 32.8 0.5 O B:SER161 3.8 48.2 1.0 CB B:SER161 3.8 47.8 1.0 OG1 A:THR266 4.1 43.8 1.0 C11 B:V67401 4.1 30.4 0.5 N A:PRO263 4.1 38.4 1.0 C11 B:V67401 4.1 29.7 0.5 C13 A:V67401 4.1 29.4 0.5 C13 A:V67401 4.1 30.2 0.5 C B:SER161 4.2 47.7 1.0 C12 A:V67401 4.3 29.9 0.5 CA B:SER161 4.3 49.2 1.0 C12 A:V67401 4.4 28.8 0.5 CD A:PRO263 4.5 39.5 1.0 C A:PRO263 4.6 39.6 1.0 O A:HOH539 4.6 48.4 1.0 O A:PRO263 4.6 40.6 1.0 CA B:GLY165 4.6 45.2 1.0 C19 B:V67401 4.8 30.2 0.5 C19 B:V67401 4.8 29.7 0.5 C A:THR262 4.8 38.7 1.0 C15 A:V67401 4.9 29.0 0.5 OG1 A:THR262 4.9 39.1 1.0 O20 B:V67401 5.0 30.6 0.5 O20 B:V67401 5.0 31.1 0.5 C15 A:V67401 5.0 30.1 0.5

E.N.Chin, C.Yu, V.F.Vartabedian, Y.Jia, M.Kumar, A.M.Gamo, W.Vernier, S.H.Ali, M.Kissai, D.C.Lazar, N.Nguyen, L.E.Pereira, B.Benish, A.K.Woods, S.B.Joseph, A.Chu, K.A.Johnson, P.N.Sander, F.Martinez-Pena, E.N.Hampton, T.S.Young, D.W.Wolan, A.K.Chatterjee, P.G.Schultz, H.M.Petrassi, J.R.Teijaro, L.L.Lairson. Antitumor Activity of A Systemic Sting-Activating Non-Nucleotide Cgamp Mimetic. Science V. 369 993 2020.
ISSN: ESSN 1095-9203
PubMed: 32820126
DOI: 10.1126/SCIENCE.ABB4255