Fluorine in PDB 6mxe: Crystal Structure of Human Sting (G230A, H232R, R293Q) in Complex with Compound 18

The structure of Crystal Structure of Human Sting (G230A, H232R, R293Q) in Complex with Compound 18, PDB code: 6mxe was solved by C.A.Lesburg, T.Siu, T.Ho, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.01 / 2.47
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	69.850, 77.910, 124.350, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 24.8

The structure of Crystal Structure of Human Sting (G230A, H232R, R293Q) in Complex with Compound 18 also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Calcium	(Ca)	2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Human Sting (G230A, H232R, R293Q) in Complex with Compound 18 (pdb code 6mxe). 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 Sting (G230A, H232R, R293Q) in Complex with Compound 18, PDB code: 6mxe:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Sting (G230A, H232R, R293Q) in Complex with Compound 18


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 Sting (G230A, H232R, R293Q) in Complex with Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:34.3 occ:1.00 F B:K5S401 0.0 34.3 1.0 C28 B:K5S401 1.4 25.9 1.0 C B:K5S401 2.3 18.4 1.0 C27 B:K5S401 2.3 24.4 1.0 CD2 A:LEU159 3.3 29.3 1.0 CB A:SER162 3.6 23.6 1.0 F B:K5S402 3.6 24.1 1.0 C1 B:K5S401 3.6 21.7 1.0 CA A:LEU159 3.6 26.9 1.0 C26 B:K5S401 3.6 28.1 1.0 O A:LEU159 3.7 31.5 1.0 C28 B:K5S402 3.9 25.1 1.0 CB A:PRO264 3.9 25.8 1.0 OG A:SER162 3.9 30.5 1.0 CB A:LEU159 4.0 27.5 1.0 C2 B:K5S401 4.1 26.3 1.0 C A:LEU159 4.1 31.1 1.0 CG A:PRO264 4.2 30.1 1.0 C B:K5S402 4.3 24.0 1.0 OG B:SER162 4.3 35.4 1.0 CG A:LEU159 4.3 31.5 1.0 C27 B:K5S402 4.4 23.9 1.0 O A:GLY158 4.5 33.3 1.0 N A:LEU159 4.6 27.2 1.0 CB B:SER162 4.6 26.9 1.0 CA A:PRO264 4.7 25.4 1.0 N A:TYR163 4.8 28.0 1.0 CA A:SER162 4.8 22.2 1.0 C25 B:K5S401 4.8 32.3 1.0 C A:GLY158 5.0 33.1 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Sting (G230A, H232R, R293Q) in Complex with Compound 18


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 Sting (G230A, H232R, R293Q) in Complex with Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:24.1 occ:1.00 F B:K5S402 0.0 24.1 1.0 C28 B:K5S402 1.4 25.1 1.0 C27 B:K5S402 2.3 23.9 1.0 C B:K5S402 2.4 24.0 1.0 CD2 B:LEU159 3.3 29.9 1.0 CB B:SER162 3.5 26.9 1.0 F B:K5S401 3.6 34.3 1.0 CA B:LEU159 3.6 25.5 1.0 C1 B:K5S402 3.6 22.5 1.0 C26 B:K5S402 3.6 23.2 1.0 OG B:SER162 3.6 35.4 1.0 O B:LEU159 3.8 22.9 1.0 C28 B:K5S401 3.8 25.9 1.0 CB B:PRO264 3.9 28.9 1.0 CB B:LEU159 4.0 25.8 1.0 C2 B:K5S402 4.1 20.8 1.0 C B:K5S401 4.1 18.4 1.0 C B:LEU159 4.2 26.1 1.0 CG B:PRO264 4.2 33.0 1.0 CG B:LEU159 4.3 29.6 1.0 C27 B:K5S401 4.3 24.4 1.0 OG A:SER162 4.4 30.5 1.0 O B:GLY158 4.5 28.8 1.0 N B:LEU159 4.6 26.6 1.0 CB A:SER162 4.7 23.6 1.0 CA B:PRO264 4.7 27.3 1.0 CA B:SER162 4.8 25.0 1.0 C25 B:K5S402 4.8 27.2 1.0 N B:TYR163 4.8 24.7 1.0 C B:GLY158 4.9 29.9 1.0 C1 B:K5S401 5.0 21.7 1.0

T.Siu, M.D.Altman, G.A.Baltus, M.Childers, J.M.Ellis, H.Gunaydin, H.Hatch, T.Ho, J.Jewell, B.M.Lacey, C.A.Lesburg, B.S.Pan, B.Sauvagnat, G.K.Schroeder, S.Xu. Discovery of A Novel Cgamp Competitive Ligand of the Inactive Form of Sting. Acs Med Chem Lett V. 10 92 2019.
ISSN: ISSN 1948-5875
PubMed: 30655953
DOI: 10.1021/ACSMEDCHEMLETT.8B00466