Chlorine 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:

Fluorine	(F)	2 atoms
Calcium	(Ca)	2 atoms

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

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl401 b:42.6 occ:1.00 CL B:K5S401 0.0 42.6 1.0 C23 B:K5S401 1.7 35.4 1.0 C24 B:K5S401 2.7 33.9 1.0 C18 B:K5S401 2.7 32.4 1.0 C19 B:K5S401 3.2 33.3 1.0 C22 B:K5S401 3.2 29.1 1.0 C21 B:K5S401 3.2 31.4 1.0 CA B:GLY166 3.5 26.1 1.0 O A:GLN266 3.6 32.2 1.0 O B:ILE165 3.7 30.2 1.0 CB A:ALA270 3.7 26.7 1.0 C A:GLN266 3.8 31.4 1.0 N B:GLY166 3.9 26.8 1.0 C15 B:K5S401 4.0 32.2 1.0 C B:ILE165 4.0 30.4 1.0 C17 B:K5S401 4.0 29.2 1.0 CG2 B:ILE165 4.0 29.2 1.0 CB A:GLN266 4.1 28.6 1.0 N A:THR267 4.1 27.8 1.0 CA A:THR267 4.3 26.8 1.0 C16 B:K5S401 4.5 28.1 1.0 NH2 B:ARG169 4.5 21.3 1.0 OG1 A:THR267 4.6 33.0 1.0 CA A:GLN266 4.6 28.1 1.0 C20 B:K5S401 4.7 30.3 1.0 C B:GLY166 4.7 29.2 1.0 O4 B:K5S401 4.8 33.9 1.0 CB B:ILE165 5.0 29.0 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl402 b:42.2 occ:1.00 CL B:K5S402 0.0 42.2 1.0 C23 B:K5S402 1.7 35.5 1.0 C24 B:K5S402 2.6 33.6 1.0 C18 B:K5S402 2.7 34.9 1.0 C19 B:K5S402 3.2 36.6 1.0 C21 B:K5S402 3.2 34.0 1.0 C22 B:K5S402 3.3 37.7 1.0 CA A:GLY166 3.6 30.9 1.0 O B:GLN266 3.7 31.4 1.0 CB B:ALA270 3.8 25.9 1.0 O A:ILE165 3.9 32.5 1.0 C B:GLN266 3.9 29.2 1.0 N A:GLY166 3.9 29.8 1.0 C15 B:K5S402 4.0 30.9 1.0 C17 B:K5S402 4.0 32.1 1.0 C A:ILE165 4.0 32.8 1.0 CG2 A:ILE165 4.1 30.6 1.0 N B:THR267 4.1 24.4 1.0 CB B:GLN266 4.2 26.0 1.0 CA B:THR267 4.3 23.1 1.0 C16 B:K5S402 4.5 30.9 1.0 NH2 A:ARG169 4.5 48.6 1.0 OG1 B:THR267 4.5 28.5 1.0 CA B:GLN266 4.7 25.3 1.0 C20 B:K5S402 4.7 33.1 1.0 O4 B:K5S402 4.8 27.0 1.0 C A:GLY166 4.8 37.0 1.0 CB A:ILE165 5.0 29.8 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