Chlorine in PDB 9j2y: Human Cgas Catalytic Domain Bound with G150

All present enzymatic activity of Human Cgas Catalytic Domain Bound with G150:
2.7.7.86;

The structure of Human Cgas Catalytic Domain Bound with G150, PDB code: 9j2y was solved by W.F.Zhao, M.J.Li, Y.C.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.75 / 2.08
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	214.666, 47.207, 87.243, 90, 113.92, 90
R / Rfree (%)	22.2 / 24.4

The structure of Human Cgas Catalytic Domain Bound with G150 also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the Human Cgas Catalytic Domain Bound with G150 (pdb code 9j2y). 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 Catalytic Domain Bound with G150, PDB code: 9j2y:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Human Cgas Catalytic Domain Bound with G150


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 G150 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:75.3 occ:1.00 CL2 A:JUJ602 0.0 75.3 1.0 C14 A:JUJ602 1.7 66.6 1.0 C16 A:JUJ602 2.7 68.6 1.0 C09 A:JUJ602 2.7 61.8 1.0 O A:LEU377 3.0 52.5 1.0 CL1 A:JUJ602 3.1 82.4 1.0 N10 A:JUJ602 3.2 63.3 1.0 C A:LEU377 3.6 55.6 1.0 OH A:TYR436 3.6 55.4 1.0 CD2 A:PHE379 3.8 42.2 1.0 ND2 A:ASN482 3.9 55.9 1.0 C18 A:JUJ602 4.0 70.1 1.0 C08 A:JUJ602 4.0 63.2 1.0 CA A:SER378 4.1 52.0 1.0 N A:SER378 4.1 54.1 1.0 CE2 A:PHE379 4.3 43.1 1.0 N A:PHE379 4.3 44.6 1.0 CB A:LEU377 4.4 51.5 1.0 OD1 A:ASN482 4.5 46.6 1.0 C19 A:JUJ602 4.5 66.6 1.0 NH1 A:ARG376 4.5 63.4 1.0 C11 A:JUJ602 4.6 60.7 1.0 CA A:LEU377 4.6 56.9 1.0 C A:SER378 4.6 49.3 1.0 CG A:ASN482 4.6 54.4 1.0 CZ A:TYR436 4.6 49.8 1.0 CD1 A:ILE485 4.7 62.3 1.0 CG A:PHE379 4.8 43.4 1.0 OE2 A:GLU383 4.8 59.5 1.0 CB A:PHE379 4.9 46.7 1.0 C07 A:JUJ602 5.0 61.8 1.0

Chlorine binding site 2 out of 4 in the Human Cgas Catalytic Domain Bound with G150


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 G150 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:82.4 occ:1.00 CL1 A:JUJ602 0.0 82.4 1.0 C16 A:JUJ602 1.7 68.6 1.0 C18 A:JUJ602 2.7 70.1 1.0 C14 A:JUJ602 2.7 66.6 1.0 CD1 A:ILE485 3.1 62.3 1.0 CL2 A:JUJ602 3.1 75.3 1.0 ND2 A:ASN482 3.5 55.9 1.0 CB A:ALA247 3.7 63.5 1.0 C19 A:JUJ602 4.0 66.6 1.0 C09 A:JUJ602 4.0 61.8 1.0 CG A:ASN482 4.0 54.4 1.0 CB A:LEU377 4.1 51.5 1.0 O A:LEU377 4.1 52.5 1.0 OD1 A:ASN482 4.2 46.6 1.0 CG1 A:ILE485 4.3 68.3 1.0 N A:LEU377 4.4 53.1 1.0 CA A:ALA247 4.5 69.4 1.0 C08 A:JUJ602 4.5 63.2 1.0 CA A:LEU377 4.6 56.9 1.0 C A:LEU377 4.6 55.6 1.0 CB A:ILE485 4.7 58.8 1.0 CG A:LEU377 4.8 60.0 1.0 O A:ALA247 4.9 59.1 1.0 CB A:ASN482 4.9 54.2 1.0 CD2 A:PHE488 4.9 62.0 1.0 CD1 A:LEU377 5.0 59.7 1.0

Chlorine binding site 3 out of 4 in the Human Cgas Catalytic Domain Bound with G150


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Cgas Catalytic Domain Bound with G150 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:78.3 occ:1.00 CL2 B:JUJ602 0.0 78.3 1.0 C14 B:JUJ602 1.7 74.8 1.0 C09 B:JUJ602 2.7 69.9 1.0 C16 B:JUJ602 2.7 80.7 1.0 O B:LEU377 3.1 58.1 1.0 CL1 B:JUJ602 3.1 85.8 1.0 N10 B:JUJ602 3.2 70.0 1.0 OH B:TYR436 3.4 58.7 1.0 C B:LEU377 3.8 62.5 1.0 ND2 B:ASN482 3.8 46.2 1.0 CD2 B:PHE379 3.9 49.6 1.0 CA B:SER378 3.9 55.3 1.0 C18 B:JUJ602 4.0 76.7 1.0 C08 B:JUJ602 4.0 70.5 1.0 N B:SER378 4.1 55.6 1.0 N B:PHE379 4.2 52.6 1.0 CZ B:TYR436 4.4 54.8 1.0 C B:SER378 4.5 59.8 1.0 CE2 B:PHE379 4.5 53.7 1.0 C11 B:JUJ602 4.5 69.8 1.0 C19 B:JUJ602 4.5 76.5 1.0 OE2 B:GLU383 4.6 62.9 1.0 NE B:ARG376 4.6 77.1 1.0 OD1 B:ASN482 4.7 47.2 1.0 CG B:ASN482 4.7 51.2 1.0 CB B:LEU377 4.8 59.9 1.0 CG B:PHE379 4.8 49.6 1.0 CA B:LEU377 4.9 59.4 1.0 NH2 B:ARG376 4.9 72.7 1.0 C07 B:JUJ602 4.9 69.7 1.0 CB B:PHE379 4.9 49.5 1.0

Chlorine binding site 4 out of 4 in the Human Cgas Catalytic Domain Bound with G150


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Cgas Catalytic Domain Bound with G150 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:85.8 occ:1.00 CL1 B:JUJ602 0.0 85.8 1.0 C16 B:JUJ602 1.7 80.7 1.0 C18 B:JUJ602 2.7 76.7 1.0 C14 B:JUJ602 2.7 74.8 1.0 ND2 B:ASN482 3.1 46.2 1.0 CL2 B:JUJ602 3.1 78.3 1.0 CD1 B:ILE485 3.2 74.5 1.0 CG B:ASN482 3.8 51.2 1.0 CB B:ALA247 3.8 66.9 1.0 O B:LEU377 3.9 58.1 1.0 C09 B:JUJ602 4.0 69.9 1.0 C19 B:JUJ602 4.0 76.5 1.0 CB B:LEU377 4.1 59.9 1.0 OD1 B:ASN482 4.2 47.2 1.0 CG1 B:ILE485 4.2 69.8 1.0 C08 B:JUJ602 4.5 70.5 1.0 C B:LEU377 4.5 62.5 1.0 CA B:ALA247 4.7 69.2 1.0 CD2 B:PHE488 4.7 72.4 1.0 CA B:LEU377 4.7 59.4 1.0 CB B:ASN482 4.8 55.2 1.0 N B:LEU377 4.8 55.5 1.0 CG B:ARG376 4.8 71.3 1.0 CB B:ILE485 4.9 59.9 1.0

W.F.Zhao, Y.C.Xu. Discovery of Novel Cgas Inhibitors To Be Published.