Chlorine in PDB 6o47: Human Cgas Core Domain (K427E/K428E) Bound with Ru-521

All present enzymatic activity of Human Cgas Core Domain (K427E/K428E) Bound with Ru-521:
2.7.7.86;

The structure of Human Cgas Core Domain (K427E/K428E) Bound with Ru-521, PDB code: 6o47 was solved by W.Xie, L.Lama, C.Adura, J.F.Glickman, T.Tuschl, D.J.Patel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.27 / 2.20
Space group	P 64
Cell size a, b, c (Å), α, β, γ (°)	116.157, 116.157, 59.951, 90.00, 90.00, 120.00
R / Rfree (%)	18.2 / 22.1

The structure of Human Cgas Core Domain (K427E/K428E) Bound with Ru-521 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Human Cgas Core Domain (K427E/K428E) Bound with Ru-521 (pdb code 6o47). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human Cgas Core Domain (K427E/K428E) Bound with Ru-521, PDB code: 6o47:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Human Cgas Core Domain (K427E/K428E) Bound with Ru-521


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Cgas Core Domain (K427E/K428E) Bound with Ru-521 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl604 b:40.3 occ:0.60 CL24 A:LLS604 0.0 40.3 0.6 C23 A:LLS604 1.8 31.3 0.6 C25 A:LLS604 2.7 32.6 0.6 C22 A:LLS604 2.8 29.0 0.6 CL26 A:LLS604 3.1 77.8 0.6 CD1 A:PHE488 3.2 29.2 1.0 CG A:PHE488 3.2 35.7 1.0 CD2 A:PHE488 3.3 36.9 1.0 CE1 A:PHE488 3.3 34.5 1.0 CE2 A:PHE488 3.3 34.8 1.0 CZ A:PHE488 3.3 36.6 1.0 ND2 A:ASN482 3.4 24.9 1.0 CB A:ALA247 3.4 29.7 1.0 CB A:PHE488 4.0 28.7 1.0 C27 A:LLS604 4.0 29.5 0.6 C21 A:LLS604 4.1 27.4 0.6 CG A:ASN482 4.2 23.9 1.0 C20 A:LLS604 4.6 26.7 0.6 CB A:ASN482 4.6 21.1 1.0 CD2 A:LEU490 4.6 32.6 1.0 CD1 A:ILE485 4.9 39.7 1.0 CA A:ALA247 4.9 28.3 1.0

Chlorine binding site 2 out of 4 in the Human Cgas Core Domain (K427E/K428E) Bound with Ru-521


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Cgas Core Domain (K427E/K428E) Bound with Ru-521 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl604 b:77.8 occ:0.60 CL26 A:LLS604 0.0 77.8 0.6 C25 A:LLS604 1.8 32.6 0.6 C23 A:LLS604 2.7 31.3 0.6 C27 A:LLS604 2.8 29.5 0.6 O A:HOH878 2.8 51.9 1.0 CL24 A:LLS604 3.1 40.3 0.6 N28 A:LLS604 3.2 26.5 0.6 CD2 A:LEU490 3.6 32.6 1.0 CE2 A:PHE488 3.8 34.8 1.0 O A:HOH787 3.9 42.2 1.0 CZ A:PHE488 3.9 36.6 1.0 C20 A:LLS604 4.0 26.7 0.6 C22 A:LLS604 4.1 29.0 0.6 CD A:ARG376 4.4 33.2 1.0 CE2 A:TYR436 4.5 27.7 1.0 C18 A:LLS604 4.5 27.8 0.6 C21 A:LLS604 4.6 27.4 0.6 CD2 A:PHE488 4.6 36.9 1.0 CD2 A:TYR436 4.7 25.8 1.0 ND2 A:ASN482 4.7 24.9 1.0 O A:HOH733 4.7 52.3 1.0 CE1 A:PHE488 4.8 34.5 1.0 OH A:TYR248 4.9 41.5 1.0 N19 A:LLS604 4.9 26.4 0.6 NE A:ARG376 5.0 36.4 1.0

Chlorine binding site 3 out of 4 in the Human Cgas Core Domain (K427E/K428E) Bound with Ru-521


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Cgas Core Domain (K427E/K428E) Bound with Ru-521 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl605 b:18.8 occ:0.40 CLD A:AEV605 0.0 18.8 0.4 CAR A:AEV605 1.8 26.9 0.4 CAT A:AEV605 2.7 22.2 0.4 CAI A:AEV605 2.8 24.9 0.4 CLE A:AEV605 3.1 17.9 0.4 CD A:LYS421 3.5 25.1 1.0 CE A:LYS421 3.6 27.5 1.0 CD A:LYS219 3.7 50.0 1.0 CB A:LYS421 3.7 29.1 1.0 CA A:GLU418 3.9 21.8 1.0 CAZ A:AEV605 4.0 23.4 0.4 CAK A:AEV605 4.0 23.7 0.4 CG A:GLU418 4.1 31.7 1.0 O A:GLU418 4.2 27.1 1.0 CG A:LYS421 4.2 27.7 1.0 CB A:GLU418 4.3 24.8 1.0 NZ A:LYS219 4.5 88.9 1.0 C A:GLU418 4.5 26.9 1.0 CAY A:AEV605 4.5 24.6 0.4 O A:HOH845 4.6 30.0 1.0 CG A:LYS219 4.7 43.5 1.0 CE A:LYS219 4.7 75.0 1.0 N A:GLU418 4.8 21.4 1.0 O A:LEU417 4.8 22.7 1.0

Chlorine binding site 4 out of 4 in the Human Cgas Core Domain (K427E/K428E) Bound with Ru-521


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Cgas Core Domain (K427E/K428E) Bound with Ru-521 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl605 b:17.9 occ:0.40 CLE A:AEV605 0.0 17.9 0.4 CAT A:AEV605 1.8 22.2 0.4 CAR A:AEV605 2.8 26.9 0.4 CAZ A:AEV605 2.8 23.4 0.4 O A:HOH819 3.1 29.4 1.0 CLD A:AEV605 3.1 18.8 0.4 NAN A:AEV605 3.2 21.7 0.4 CG A:GLU418 3.6 31.7 1.0 N A:SER435 3.7 18.4 1.0 CD A:LYS421 4.0 25.1 1.0 CAY A:AEV605 4.0 24.6 0.4 CAI A:AEV605 4.1 24.9 0.4 CB A:SER435 4.1 20.4 1.0 CD2 A:LEU417 4.2 23.3 1.0 CA A:SER435 4.3 21.6 1.0 CA A:GLU418 4.4 21.8 1.0 C A:SER434 4.4 21.0 1.0 CE A:LYS421 4.4 27.5 1.0 N A:GLU418 4.5 21.4 1.0 CAV A:AEV605 4.5 24.3 0.4 CA A:SER434 4.5 22.0 1.0 CG A:LEU417 4.6 25.7 1.0 CAK A:AEV605 4.6 23.7 0.4 CB A:GLU418 4.6 24.8 1.0 CD A:LYS219 4.6 50.0 1.0 CG A:LYS219 4.6 43.5 1.0 CD A:GLU418 4.7 33.9 1.0 OE2 A:GLU418 4.7 39.9 1.0 NAL A:AEV605 4.9 22.3 0.4 C A:LEU417 4.9 24.5 1.0 CB A:LEU417 5.0 19.8 1.0

W.Xie, L.Lama, C.Adura, D.Tomita, J.F.Glickman, T.Tuschl, D.J.Patel. Human Cgas Catalytic Domain Has An Additional Dna-Binding Interface That Enhances Enzymatic Activity and Liquid-Phase Condensation. Proc.Natl.Acad.Sci.Usa V. 116 11946 2019.
ISSN: ESSN 1091-6490
PubMed: 31142647
DOI: 10.1073/PNAS.1905013116