Chlorine in PDB 6t5u: KRASG12C Ligand Complex

Protein crystallography data

The structure of KRASG12C Ligand Complex, PDB code: 6t5u was solved by C.Phillips, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 31.94 / 1.72
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 33.597, 41.084, 65.192, 78.47, 85.59, 68.14
R / Rfree (%) 23.7 / 29.1

Other elements in 6t5u:

The structure of KRASG12C Ligand Complex also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the KRASG12C Ligand Complex (pdb code 6t5u). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the KRASG12C Ligand Complex, PDB code: 6t5u:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6t5u

Go back to Chlorine Binding Sites List in 6t5u
Chlorine binding site 1 out of 2 in the KRASG12C Ligand Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of KRASG12C Ligand Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl203

b:31.0
occ:1.00
CL A:MKW203 0.0 31.0 1.0
C8 A:MKW203 1.7 25.1 1.0
C7 A:MKW203 2.7 26.3 1.0
C9 A:MKW203 2.7 23.2 1.0
C17 A:MKW203 3.0 23.6 1.0
C22 A:MKW203 3.6 23.7 1.0
CE A:MET72 3.6 28.1 1.0
CD A:ARG68 3.6 26.9 1.0
NE A:ARG68 3.7 29.1 1.0
C18 A:MKW203 3.7 23.5 1.0
CZ A:ARG68 3.9 29.4 1.0
C6 A:MKW203 4.0 27.4 1.0
C10 A:MKW203 4.0 24.4 1.0
C24 A:MKW203 4.0 25.8 1.0
CG A:ARG68 4.0 25.8 1.0
C23 A:MKW203 4.1 27.1 1.0
NH1 A:ARG68 4.2 29.3 1.0
CG2 A:THR58 4.2 14.3 1.0
CB A:ARG68 4.2 20.8 1.0
CB A:THR58 4.5 15.3 1.0
C11 A:MKW203 4.5 22.2 1.0
NH2 A:ARG68 4.6 33.0 1.0
C21 A:MKW203 4.6 23.0 1.0
C19 A:MKW203 4.6 24.2 1.0
OE1 A:GLU37 4.9 30.6 1.0
OG1 A:THR58 5.0 18.4 1.0
O A:HOH320 5.0 29.4 1.0
C20 A:MKW203 5.0 24.8 1.0

Chlorine binding site 2 out of 2 in 6t5u

Go back to Chlorine Binding Sites List in 6t5u
Chlorine binding site 2 out of 2 in the KRASG12C Ligand Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of KRASG12C Ligand Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:42.7
occ:1.00
CL B:MKW203 0.0 42.7 1.0
C8 B:MKW203 1.7 43.7 1.0
C7 B:MKW203 2.7 39.4 1.0
C9 B:MKW203 2.7 38.5 1.0
C17 B:MKW203 3.0 36.5 1.0
NE B:ARG68 3.5 50.5 1.0
C22 B:MKW203 3.6 32.6 1.0
CE B:MET72 3.7 43.5 1.0
C18 B:MKW203 3.7 35.5 1.0
CZ B:ARG68 3.8 52.5 1.0
C10 B:MKW203 4.0 39.1 1.0
C6 B:MKW203 4.0 41.3 1.0
CG2 B:THR58 4.0 37.5 1.0
CD B:ARG68 4.0 48.8 1.0
C23 B:MKW203 4.0 36.2 1.0
NH2 B:ARG68 4.1 51.2 1.0
CG B:ARG68 4.1 49.7 1.0
C24 B:MKW203 4.1 35.1 1.0
CB B:THR58 4.4 30.7 1.0
NH1 B:ARG68 4.4 50.8 1.0
C11 B:MKW203 4.5 39.2 1.0
C21 B:MKW203 4.5 36.5 1.0
O B:HOH321 4.6 42.4 1.0
C19 B:MKW203 4.6 32.7 1.0
OE1 B:GLU37 4.9 47.4 1.0
SD B:MET72 4.9 51.4 1.0
OG1 B:THR58 5.0 30.3 1.0

Reference:

J.G.Kettle, S.Bagal, S.Bickerton, M.S.Bodnarchuk, J.Breed, R.J.Carbajo, D.Cassar, A.Chakraborty, S.Cosulich, I.Cumming, M.Davies, A.Eatherton, L.Evans, L.J.Feron, S.M.Fillery, E.S.Gleave, F.W.Goldberg, S.Harlfinger, L.Hanson, M.Howard, R.Howells, A.Jackson, P.D.Kemmitt, J.Kingston, S.Lamont, H.Lewis, S.Li, L.Liu, D.Ogg, C.Phillips, R.Polanski, G.R.Robb, D.Robinson, S.Ross, J.Smith, M.Tonge, R.Whiteley, J.Yang, L.Zhang, X.Zhao. Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant Gtpase KRASG12C. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32023060
DOI: 10.1021/ACS.JMEDCHEM.9B01720
Page generated: Sat Dec 12 13:43:06 2020

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