Chlorine in PDB 5xzg: Mouse Cgas Bound to the Inhibitor RU521

All present enzymatic activity of Mouse Cgas Bound to the Inhibitor RU521:
2.7.7.86;

The structure of Mouse Cgas Bound to the Inhibitor RU521, PDB code: 5xzg was solved by J.Vincent, C.Adura, P.Gao, A.Luz, L.Lama, Y.Asano, R.Okamoto, T.Imaeda, J.Aida, K.Rothamel, T.Gogakos, J.Steinberg, S.Reasoner, K.Aso, T.Tuschl, D.J.Patel, J.F.Glickman, M.Ascano, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.22 / 1.83
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	85.562, 98.430, 130.372, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 23.2

The structure of Mouse Cgas Bound to the Inhibitor RU521 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Mouse Cgas Bound to the Inhibitor RU521 (pdb code 5xzg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Mouse Cgas Bound to the Inhibitor RU521, PDB code: 5xzg:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Mouse Cgas Bound to the Inhibitor RU521


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mouse Cgas Bound to the Inhibitor RU521 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:88.4 occ:1.00 CLD A:AEV602 0.0 88.4 1.0 CAR A:AEV602 1.7 62.9 1.0 CAT A:AEV602 2.7 60.5 1.0 CAI A:AEV602 2.7 62.1 1.0 CLE A:AEV602 3.1 0.2 1.0 CD1 A:ILE470 3.4 40.8 1.0 O A:LEU365 3.4 33.9 1.0 NE2 A:HIS467 3.6 36.8 1.0 CB A:ALA233 3.6 44.3 1.0 CD2 A:HIS467 3.9 37.7 1.0 CAZ A:AEV602 4.0 59.9 1.0 CAK A:AEV602 4.0 60.0 1.0 CE1 A:HIS467 4.1 36.5 1.0 CB A:LEU365 4.1 36.0 1.0 NE A:ARG364 4.1 48.8 1.0 C A:LEU365 4.1 36.3 1.0 CD A:ARG364 4.2 45.2 1.0 CG A:ARG364 4.2 42.4 1.0 CA A:ALA233 4.3 41.4 1.0 CE2 A:PHE367 4.4 48.0 1.0 CAY A:AEV602 4.5 59.9 1.0 CA A:LEU365 4.5 35.4 1.0 N A:LEU365 4.5 34.4 1.0 CG1 A:ILE470 4.6 36.7 1.0 CG A:HIS467 4.6 35.4 1.0 ND1 A:HIS467 4.7 37.7 1.0 O A:ALA233 4.9 35.0 1.0 CD2 A:PHE367 4.9 46.4 1.0 CZ A:ARG364 5.0 49.1 1.0

Chlorine binding site 2 out of 2 in the Mouse Cgas Bound to the Inhibitor RU521


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mouse Cgas Bound to the Inhibitor RU521 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:0.2 occ:1.00 CLE A:AEV602 0.0 0.2 1.0 CAT A:AEV602 1.7 60.5 1.0 CAZ A:AEV602 2.6 59.9 1.0 CAR A:AEV602 2.7 62.9 1.0 NAN A:AEV602 3.1 58.7 1.0 CE2 A:PHE473 3.1 49.0 1.0 CLD A:AEV602 3.1 88.4 1.0 CZ A:PHE473 3.4 51.8 1.0 CD2 A:PHE473 3.5 47.5 1.0 CD A:ARG364 3.7 45.2 1.0 CB A:ALA233 3.7 44.3 1.0 O A:HOH771 3.8 54.0 1.0 CAY A:AEV602 3.9 59.9 1.0 CAI A:AEV602 4.0 62.1 1.0 CE1 A:PHE473 4.1 53.0 1.0 CD2 A:HIS467 4.1 37.7 1.0 CG A:PHE473 4.2 45.5 1.0 CG A:ARG364 4.3 42.4 1.0 NE A:ARG364 4.3 48.8 1.0 CAV A:AEV602 4.4 60.8 1.0 CAK A:AEV602 4.4 60.0 1.0 CD1 A:PHE473 4.5 50.0 1.0 NE2 A:HIS467 4.6 36.8 1.0 O A:HOH749 4.6 55.2 1.0 CD2 A:LEU475 4.7 43.2 1.0 NAL A:AEV602 4.8 60.1 1.0 O A:HOH840 4.8 45.3 1.0 CZ A:ARG364 4.9 49.1 1.0 CE2 A:PHE234 4.9 45.9 1.0 NH1 A:ARG364 5.0 43.9 1.0

J.Vincent, C.Adura, P.Gao, A.Luz, L.Lama, Y.Asano, R.Okamoto, T.Imaeda, J.Aida, K.Rothamel, T.Gogakos, J.Steinberg, S.Reasoner, K.Aso, T.Tuschl, D.J.Patel, J.F.Glickman, M.Ascano. Small Molecule Inhibition of Cgas Reduces Interferon Expression in Primary Macrophages From Autoimmune Mice. Nat Commun V. 8 750 2017.
ISSN: ESSN 2041-1723
PubMed: 28963528
DOI: 10.1038/S41467-017-00833-9