Calcium 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
Chlorine	(Cl)	2 atoms

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

Calcium 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 Calcium with other atoms in the Ca 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:Ca403 b:51.8 occ:1.00 OD1 B:ASP320 2.1 45.4 1.0 O B:ALA318 2.2 30.5 1.0 O B:HOH504 2.7 35.1 1.0 CG B:ASP320 3.3 45.8 1.0 C B:ALA318 3.4 30.3 1.0 OD2 B:ASP320 3.8 43.1 1.0 N B:ASP320 4.2 37.2 1.0 CA B:ALA318 4.2 27.4 1.0 N B:ASP319 4.4 27.0 1.0 CB B:ASP320 4.5 38.7 1.0 O B:PRO317 4.6 34.7 1.0 CA B:ASP319 4.7 27.4 1.0 C B:ASP319 4.7 36.5 1.0 CA B:ASP320 4.7 37.4 1.0

Calcium 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 Calcium with other atoms in the Ca 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:Ca404 b:61.3 occ:1.00 OD2 B:ASP320 2.7 43.1 1.0 CB B:ASP320 3.3 38.7 1.0 CG B:ASP320 3.4 45.8 1.0 OD1 B:ASP320 4.6 45.4 1.0 CA B:ASP320 4.7 37.4 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