Bromine in PDB 6p8x: Crystal Structure of Human Kras G12C Covalently Bound to An Acryloylazetidine Acetamide Inhibitor.

The structure of Crystal Structure of Human Kras G12C Covalently Bound to An Acryloylazetidine Acetamide Inhibitor., PDB code: 6p8x was solved by C.Mohr, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.86 / 2.11
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	33.327, 66.150, 78.629, 66.48, 78.75, 89.47
R / Rfree (%)	26.5 / 31.3

The structure of Crystal Structure of Human Kras G12C Covalently Bound to An Acryloylazetidine Acetamide Inhibitor. also contains other interesting chemical elements:

Calcium

(Ca)

10 atoms

The binding sites of Bromine atom in the Crystal Structure of Human Kras G12C Covalently Bound to An Acryloylazetidine Acetamide Inhibitor. (pdb code 6p8x). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of Human Kras G12C Covalently Bound to An Acryloylazetidine Acetamide Inhibitor., PDB code: 6p8x:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of Human Kras G12C Covalently Bound to An Acryloylazetidine Acetamide Inhibitor.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human Kras G12C Covalently Bound to An Acryloylazetidine Acetamide Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Br305 b:41.1 occ:1.00 BR18 A:O5V305 0.0 41.1 1.0 C17 A:O5V305 1.9 41.1 1.0 C19 A:O5V305 2.9 38.7 1.0 C16 A:O5V305 2.9 39.7 1.0 CE A:MET72 3.6 34.5 1.0 CG1 A:ILE100 3.6 25.8 1.0 SD A:MET72 3.8 34.2 1.0 CB A:GLN99 4.0 26.8 1.0 CG1 A:VAL9 4.2 22.0 1.0 C20 A:O5V305 4.2 38.7 1.0 C15 A:O5V305 4.2 40.5 1.0 N A:ILE100 4.2 23.4 1.0 O A:TYR96 4.2 27.5 1.0 C A:GLN99 4.4 23.1 1.0 CD1 A:ILE100 4.5 26.1 1.0 CA A:ILE100 4.5 24.4 1.0 CD1 A:TYR96 4.6 29.9 1.0 C14 A:O5V305 4.7 39.3 1.0 CB A:ILE100 4.8 25.7 1.0 CB A:VAL9 4.8 21.9 1.0 O A:GLN99 4.8 18.9 1.0 CA A:GLN99 4.9 24.8 1.0 CE2 A:PHE78 4.9 25.5 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of Human Kras G12C Covalently Bound to An Acryloylazetidine Acetamide Inhibitor.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Human Kras G12C Covalently Bound to An Acryloylazetidine Acetamide Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ B:Br305 b:43.8 occ:1.00 BR18 B:O5V305 0.0 43.8 1.0 C17 B:O5V305 1.9 40.7 1.0 C16 B:O5V305 2.9 39.3 1.0 C19 B:O5V305 2.9 38.4 1.0 CG1 B:ILE100 3.6 26.4 1.0 CE B:MET72 3.8 39.6 1.0 CB B:GLN99 3.9 26.3 1.0 SD B:MET72 4.0 39.4 1.0 N B:ILE100 4.1 24.7 1.0 O B:TYR96 4.1 22.8 1.0 CG1 B:VAL9 4.2 24.7 1.0 C15 B:O5V305 4.2 40.8 1.0 C20 B:O5V305 4.2 38.9 1.0 C B:GLN99 4.3 24.7 1.0 CD1 B:ILE100 4.5 26.7 1.0 CD1 B:TYR96 4.5 20.7 1.0 CA B:ILE100 4.5 24.8 1.0 C14 B:O5V305 4.7 38.9 1.0 CB B:ILE100 4.7 25.9 1.0 CB B:VAL9 4.7 24.4 1.0 CA B:GLN99 4.8 24.9 1.0 O B:GLN99 4.8 23.5 1.0 CG2 B:VAL9 5.0 24.6 1.0 C B:TYR96 5.0 21.7 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of Human Kras G12C Covalently Bound to An Acryloylazetidine Acetamide Inhibitor.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Human Kras G12C Covalently Bound to An Acryloylazetidine Acetamide Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ C:Br304 b:48.3 occ:1.00 BR18 C:O5V304 0.0 48.3 1.0 C17 C:O5V304 2.0 48.4 1.0 C19 C:O5V304 2.9 44.5 1.0 C16 C:O5V304 2.9 46.2 1.0 CE C:MET72 3.1 43.1 1.0 CG1 C:ILE100 3.3 27.6 1.0 CG1 C:VAL9 4.0 20.5 1.0 CD1 C:ILE100 4.1 31.0 1.0 C20 C:O5V304 4.2 43.8 1.0 C15 C:O5V304 4.2 43.4 1.0 CE2 C:PHE78 4.3 26.1 1.0 CG C:MET72 4.3 40.2 1.0 N C:ILE100 4.4 24.9 1.0 O C:TYR96 4.5 22.0 1.0 CB C:ILE100 4.5 28.3 1.0 CA C:ILE100 4.5 26.6 1.0 SD C:MET72 4.5 40.5 1.0 CB C:GLN99 4.6 28.0 1.0 CD2 C:PHE78 4.6 24.8 1.0 CB C:MET72 4.7 38.0 1.0 C14 C:O5V304 4.8 43.4 1.0 C C:GLN99 4.8 25.8 1.0 CB C:VAL9 4.8 20.3 1.0 CG2 C:VAL9 5.0 19.8 1.0 CD1 C:TYR96 5.0 17.0 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of Human Kras G12C Covalently Bound to An Acryloylazetidine Acetamide Inhibitor.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Human Kras G12C Covalently Bound to An Acryloylazetidine Acetamide Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ D:Br304 b:46.8 occ:1.00 BR18 D:O5V304 0.0 46.8 1.0 C17 D:O5V304 1.9 35.7 1.0 C19 D:O5V304 2.8 35.4 1.0 C16 D:O5V304 2.9 37.6 1.0 CG1 D:ILE100 3.5 26.8 1.0 CE D:MET72 3.5 48.0 1.0 CG1 D:VAL9 3.8 25.4 1.0 CD1 D:TYR96 4.1 23.6 1.0 O D:TYR96 4.1 22.6 1.0 C20 D:O5V304 4.1 36.5 1.0 CD1 D:ILE100 4.1 25.1 1.0 C15 D:O5V304 4.2 37.2 1.0 CB D:VAL9 4.3 24.6 1.0 CG2 D:VAL9 4.5 24.0 1.0 CB D:GLN99 4.6 27.0 1.0 N D:ILE100 4.6 24.5 1.0 C14 D:O5V304 4.7 35.5 1.0 CB D:ILE100 4.8 24.9 1.0 CB D:TYR96 4.8 23.9 1.0 CA D:TYR96 4.8 23.4 1.0 CA D:ILE100 4.8 24.8 1.0 C D:TYR96 4.8 24.5 1.0 CE2 D:PHE78 4.8 31.2 1.0 CE1 D:TYR96 4.9 24.3 1.0 CG D:TYR96 4.9 22.9 1.0 CG D:MET72 5.0 44.3 1.0 CD2 D:PHE78 5.0 31.4 1.0

Y.Shin, J.W.Jeong, R.P.Wurz, P.Achanta, T.Arvedson, M.D.Bartberger, I.D.G.Campuzano, R.Fucini, S.K.Hansen, J.Ingersoll, J.S.Iwig, J.R.Lipford, V.Ma, D.J.Kopecky, J.Mccarter, T.San Miguel, C.Mohr, S.Sabet, A.Y.Saiki, A.Sawayama, S.Sethofer, C.M.Tegley, L.P.Volak, K.Yang, B.A.Lanman, D.A.Erlanson, V.J.Cee. Discovery Ofn-(1-Acryloylazetidin-3-Yl)-2-(1H-Indol-1-Yl) Acetamides As Covalent Inhibitors of KRASG12C. Acs Med.Chem.Lett. V. 10 1302 2019.
ISSN: ISSN 1948-5875
PubMed: 31531201
DOI: 10.1021/ACSMEDCHEMLETT.9B00258