Chlorine in PDB 8g9p: Tricomplex of Rmc-4998, Kras G12C, and Cypa

All present enzymatic activity of Tricomplex of Rmc-4998, Kras G12C, and Cypa:
5.2.1.8;

The structure of Tricomplex of Rmc-4998, Kras G12C, and Cypa, PDB code: 8g9p was solved by A.C.A.Tomlinson, M.Saldajeno-Concar, J.E.Knox, J.K.Yano, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.43 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.03, 101.76, 66.36, 90, 91.04, 90
R / Rfree (%)	15.6 / 18.8

The structure of Tricomplex of Rmc-4998, Kras G12C, and Cypa also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Tricomplex of Rmc-4998, Kras G12C, and Cypa (pdb code 8g9p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Tricomplex of Rmc-4998, Kras G12C, and Cypa, PDB code: 8g9p:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Tricomplex of Rmc-4998, Kras G12C, and Cypa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Tricomplex of Rmc-4998, Kras G12C, and Cypa within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:21.0 occ:1.00 OH A:TYR64 2.9 20.0 1.0 O D:HOH329 3.0 21.9 1.0 O A:HOH460 3.1 27.4 1.0 CE2 A:TYR64 3.7 23.4 1.0 CZ A:TYR64 3.7 20.5 1.0 C40 D:YV2201 3.7 12.3 1.0 C57 D:YV2201 3.7 12.8 1.0 CD2 D:LEU122 4.0 14.7 1.0 C14 D:YV2201 4.0 12.4 1.0 O6 D:YV2201 4.1 12.5 1.0 C5 D:YV2201 4.2 12.8 1.0 C41 D:YV2201 4.3 11.9 1.0 C39 D:YV2201 4.3 12.4 1.0 C13 D:YV2201 4.4 13.4 1.0 C38 D:YV2201 4.6 12.9 1.0 N7 D:YV2201 4.7 10.8 1.0 C9 D:YV2201 4.7 12.4 1.0 NE2 D:HIS126 4.8 15.5 1.0 C6 D:YV2201 4.8 13.1 1.0 C46 D:YV2201 4.8 12.5 1.0 N6 D:YV2201 4.9 11.9 1.0

Chlorine binding site 2 out of 2 in the Tricomplex of Rmc-4998, Kras G12C, and Cypa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Tricomplex of Rmc-4998, Kras G12C, and Cypa within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:20.7 occ:1.00 OH B:TYR64 2.6 15.7 0.5 O C:HOH377 2.9 19.3 1.0 O B:HOH480 3.0 23.5 1.0 OH B:TYR64 3.0 15.9 0.5 OE1 B:GLU63 3.4 33.5 0.5 CE2 B:TYR64 3.4 18.8 0.5 OE2 B:GLU63 3.4 27.5 0.5 CZ B:TYR64 3.6 16.1 0.5 C40 C:YV2201 3.6 9.8 1.0 CZ B:TYR64 3.7 16.2 0.5 CE2 B:TYR64 3.7 19.6 0.5 CD B:GLU63 3.7 33.7 0.5 C57 C:YV2201 3.7 10.6 1.0 OE1 B:GLU63 4.0 34.3 0.5 C14 C:YV2201 4.0 10.5 1.0 O6 C:YV2201 4.0 11.2 1.0 CD2 C:LEU122 4.1 13.4 1.0 C41 C:YV2201 4.2 9.5 1.0 C5 C:YV2201 4.2 11.7 1.0 C13 C:YV2201 4.3 9.9 1.0 C39 C:YV2201 4.3 11.2 1.0 CG B:GLU63 4.4 24.6 0.5 N7 C:YV2201 4.5 10.2 1.0 C38 C:YV2201 4.6 10.8 1.0 CD B:GLU63 4.6 32.9 0.5 C9 C:YV2201 4.7 10.4 1.0 CD2 B:TYR64 4.7 19.3 0.5 N6 C:YV2201 4.8 10.3 1.0 C46 C:YV2201 4.8 12.0 1.0 C6 C:YV2201 4.8 11.7 1.0 NE2 C:HIS126 4.8 13.5 1.0 CE1 B:TYR64 4.9 18.6 0.5 O B:HOH353 4.9 33.8 1.0

A.C.A.Tomlinson, M.Saldajeno-Concar, J.E.Knox, J.K.Yano. Chemical Remodeling of A Cellular Chaperone to Target the Active State of Mutant Kras Science 2023.
ISSN: ESSN 1095-9203
DOI: 10.1126/SCIENCE.ADG9652