Chlorine in PDB 6mju: Human Cgas Catalytic Domain Bound with the Inhibitor G108

All present enzymatic activity of Human Cgas Catalytic Domain Bound with the Inhibitor G108:
2.7.7.86;

The structure of Human Cgas Catalytic Domain Bound with the Inhibitor G108, PDB code: 6mju was solved by L.Lama, C.Adura, W.Xie, D.Tomita, T.Kamei, V.Kuryavyi, T.Gogakos, J.I.Steinberg, M.Miller, L.Ramos-Espiritu, Y.Asano, S.Hashizume, J.Aida, T.Imaeda, R.Okamoto, A.J.Jennings, M.Michinom, T.Kuroita, A.Stamford, P.Gao, P.Meinke, J.F.Glickman, D.J.Patel, T.Tuschl, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.43 / 2.45
Space group	P 64
Cell size a, b, c (Å), α, β, γ (°)	116.989, 116.989, 59.957, 90.00, 90.00, 120.00
R / Rfree (%)	22.2 / 25.6

The structure of Human Cgas Catalytic Domain Bound with the Inhibitor G108 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Human Cgas Catalytic Domain Bound with the Inhibitor G108 (pdb code 6mju). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Cgas Catalytic Domain Bound with the Inhibitor G108, PDB code: 6mju:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Cgas Catalytic Domain Bound with the Inhibitor G108


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Cgas Catalytic Domain Bound with the Inhibitor G108 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:0.8 occ:1.00 CL1 A:JUM601 0.0 0.8 1.0 C14 A:JUM601 1.8 96.0 1.0 C13 A:JUM601 2.7 92.0 1.0 C16 A:JUM601 2.8 0.7 1.0 O A:LEU377 3.2 58.9 1.0 CL2 A:JUM601 3.3 0.4 1.0 ND2 A:ASN482 3.5 71.2 1.0 OH A:TYR436 3.9 69.5 1.0 O A:HOH706 3.9 62.5 1.0 C12 A:JUM601 4.0 92.4 1.0 C18 A:JUM601 4.1 89.5 1.0 NE A:ARG376 4.3 81.6 1.0 C A:LEU377 4.3 54.2 1.0 CG A:ASN482 4.4 54.5 1.0 CZ A:TYR436 4.5 65.1 1.0 CD A:ARG376 4.5 82.6 1.0 C11 A:JUM601 4.5 89.8 1.0 CE2 A:TYR436 4.6 65.5 1.0 CG A:ARG376 4.7 69.8 1.0 OD1 A:ASN482 4.7 57.3 1.0 CE2 A:PHE488 4.8 87.8 1.0 CZ A:ARG376 4.8 86.2 1.0 CA A:SER378 4.9 58.0 1.0

Chlorine binding site 2 out of 2 in the Human Cgas Catalytic Domain Bound with the Inhibitor G108


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Cgas Catalytic Domain Bound with the Inhibitor G108 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:0.4 occ:1.00 CL2 A:JUM601 0.0 0.4 1.0 C16 A:JUM601 1.8 0.7 1.0 O A:HOH706 2.4 62.5 1.0 C18 A:JUM601 2.7 89.5 1.0 C14 A:JUM601 2.8 96.0 1.0 N19 A:JUM601 3.1 93.3 1.0 CL1 A:JUM601 3.3 0.8 1.0 OG A:SER378 3.9 48.8 1.0 C11 A:JUM601 4.0 89.8 1.0 C13 A:JUM601 4.1 92.0 1.0 CA A:SER378 4.1 58.0 1.0 O A:LEU377 4.2 58.9 1.0 OH A:TYR436 4.2 69.5 1.0 CB A:SER378 4.3 47.5 1.0 CZ A:TYR436 4.3 65.1 1.0 CE1 A:TYR436 4.3 65.9 1.0 OG A:SER380 4.3 77.3 1.0 C08 A:JUM601 4.4 96.0 1.0 N A:PHE379 4.5 53.6 1.0 OE2 A:GLU383 4.5 64.6 1.0 C12 A:JUM601 4.5 92.4 1.0 NH2 A:ARG376 4.8 91.0 1.0 C A:SER378 4.8 60.5 1.0 C09 A:JUM601 4.8 99.2 1.0 CE2 A:TYR436 4.9 65.5 1.0 CD1 A:TYR436 5.0 72.5 1.0

L.Lama, C.Adura, W.Xie, D.Tomita, T.Kamei, V.Kuryavyi, T.Gogakos, J.I.Steinberg, M.Miller, L.Ramos-Espiritu, Y.Asano, S.Hashizume, J.Aida, T.Imaeda, R.Okamoto, A.J.Jennings, M.Michino, T.Kuroita, A.Stamford, P.Gao, P.Meinke, J.F.Glickman, D.J.Patel, T.Tuschl. Development of Human Cgas-Specific Small-Molecule Inhibitors For Repression of Dsdna-Triggered Interferon Expression. Nat Commun V. 10 2261 2019.
ISSN: ESSN 2041-1723
PubMed: 31113940
DOI: 10.1038/S41467-019-08620-4