Chlorine in PDB 7tlg: Crystal Structure of Small Molecule Beta-Lactone 5 Covalently Bound to K-Ras(G12S)

All present enzymatic activity of Crystal Structure of Small Molecule Beta-Lactone 5 Covalently Bound to K-Ras(G12S):
3.6.5.2;

The structure of Crystal Structure of Small Molecule Beta-Lactone 5 Covalently Bound to K-Ras(G12S), PDB code: 7tlg was solved by Z.Ziyang, K.Z.Guiley, K.M.Shokat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.35 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.55, 66.53, 60.8, 90, 101.89, 90
R / Rfree (%)	17.9 / 23.3

The structure of Crystal Structure of Small Molecule Beta-Lactone 5 Covalently Bound to K-Ras(G12S) also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Magnesium	(Mg)	2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Small Molecule Beta-Lactone 5 Covalently Bound to K-Ras(G12S) (pdb code 7tlg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Small Molecule Beta-Lactone 5 Covalently Bound to K-Ras(G12S), PDB code: 7tlg:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Small Molecule Beta-Lactone 5 Covalently Bound to K-Ras(G12S)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Small Molecule Beta-Lactone 5 Covalently Bound to K-Ras(G12S) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:25.7 occ:1.00 CL01 A:I7H202 0.0 25.7 1.0 C02 A:I7H202 1.8 16.6 1.0 C03 A:I7H202 2.7 15.2 1.0 H031 A:I7H202 2.8 18.3 1.0 C41 A:I7H202 2.9 13.5 1.0 C11 A:I7H202 3.0 15.3 1.0 C12 A:I7H202 3.2 15.6 1.0 C10 A:I7H202 3.3 14.4 1.0 CD1 A:TYR96 3.4 12.3 1.0 N17 A:I7H202 3.5 15.7 1.0 F13 A:I7H202 3.5 13.7 1.0 CE1 A:TYR96 3.6 14.7 1.0 O A:HOH349 3.6 12.8 1.0 C14 A:I7H202 3.8 11.9 1.0 CE A:MET72 3.8 22.2 1.0 CG1 A:VAL9 3.9 9.2 1.0 C04 A:I7H202 4.0 15.1 1.0 C16 A:I7H202 4.0 15.7 1.0 CB A:VAL9 4.1 11.4 1.0 C06 A:I7H202 4.1 13.1 1.0 C15 A:I7H202 4.2 11.5 1.0 C05 A:I7H202 4.6 14.7 1.0 N40 A:I7H202 4.6 11.2 1.0 C09 A:I7H202 4.7 16.0 1.0 CG A:TYR96 4.7 11.0 1.0 H161 A:I7H202 4.8 18.9 1.0 H041 A:I7H202 4.8 18.2 1.0 SD A:MET72 4.8 20.4 1.0 CG2 A:VAL9 5.0 9.5 1.0 CZ A:TYR96 5.0 11.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Small Molecule Beta-Lactone 5 Covalently Bound to K-Ras(G12S)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Small Molecule Beta-Lactone 5 Covalently Bound to K-Ras(G12S) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:27.9 occ:1.00 CL01 B:I7H203 0.0 27.9 1.0 C02 B:I7H203 1.8 22.8 1.0 C03 B:I7H203 2.7 18.8 1.0 H031 B:I7H203 2.8 22.5 1.0 C41 B:I7H203 2.9 19.6 1.0 C11 B:I7H203 3.0 17.8 1.0 C12 B:I7H203 3.2 21.6 1.0 C10 B:I7H203 3.3 21.2 1.0 O B:HOH372 3.4 20.5 1.0 CD1 B:TYR96 3.4 19.5 1.0 F13 B:I7H203 3.5 25.3 1.0 CE1 B:TYR96 3.6 20.9 1.0 N17 B:I7H203 3.6 23.9 1.0 C14 B:I7H203 3.9 22.3 1.0 CG1 B:VAL9 4.0 16.7 1.0 CB B:VAL9 4.0 13.8 1.0 C04 B:I7H203 4.0 22.1 1.0 C16 B:I7H203 4.1 21.6 1.0 C06 B:I7H203 4.1 18.2 1.0 CE B:MET72 4.3 23.3 1.0 C15 B:I7H203 4.3 22.1 1.0 C05 B:I7H203 4.6 16.7 1.0 C09 B:I7H203 4.7 23.7 1.0 N40 B:I7H203 4.7 19.5 1.0 CG B:TYR96 4.7 17.1 1.0 CG2 B:VAL9 4.8 13.6 1.0 H041 B:I7H203 4.8 26.5 1.0 H161 B:I7H203 4.9 25.9 1.0 CZ B:TYR96 4.9 21.9 1.0

Z.Zhang, K.Z.Guiley, K.M.Shokat. Chemical Acylation of An Acquired Serine Suppresses Oncogenic Signaling of K-Ras(G12S). Nat.Chem.Biol. V. 18 1177 2022.
ISSN: ESSN 1552-4469
PubMed: 35864332
DOI: 10.1038/S41589-022-01065-9