Magnesium in PDB 6p8y: 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: 6p8y was solved by C.Mohr, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.31
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	33.756, 106.045, 39.900, 90.00, 93.90, 90.00
R / Rfree (%)	23.7 / 26.9

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

Bromine

(Br)

2 atoms

The binding sites of Magnesium atom in the Crystal Structure of Human Kras G12C Covalently Bound to An Acryloylazetidine Acetamide Inhibitor. (pdb code 6p8y). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Human Kras G12C Covalently Bound to An Acryloylazetidine Acetamide Inhibitor., PDB code: 6p8y:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 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 Magnesium with other atoms in the Mg 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:Mg301 b:37.8 occ:1.00 OG A:SER17 2.2 37.0 1.0 O A:HOH411 2.2 37.4 1.0 O2B A:GDP302 2.2 38.2 1.0 O A:HOH407 2.2 36.5 1.0 O A:HOH414 2.2 36.8 1.0 O A:HOH416 2.2 38.6 1.0 CB A:SER17 3.2 37.3 1.0 PB A:GDP302 3.2 38.0 1.0 O1B A:GDP302 3.3 38.2 1.0 O1A A:GDP302 3.7 37.9 1.0 N A:SER17 4.0 36.4 1.0 O A:ASP33 4.1 50.4 1.0 OD2 A:ASP57 4.1 47.4 1.0 O3A A:GDP302 4.2 37.3 1.0 CA A:SER17 4.2 36.8 1.0 PA A:GDP302 4.2 37.0 1.0 CA A:PRO34 4.2 51.1 1.0 O2A A:GDP302 4.3 37.6 1.0 O3B A:GDP302 4.4 38.5 1.0 O A:PRO34 4.5 53.4 1.0 O04 A:O5Y303 4.6 43.5 1.0 O A:HOH410 4.6 43.5 1.0 OD1 A:ASP57 4.6 46.2 1.0 C A:PRO34 4.6 51.7 1.0 O A:ILE36 4.7 52.8 1.0 CG A:ASP57 4.8 46.0 1.0 C A:ASP33 4.8 51.5 1.0 CB A:ALA59 4.8 46.0 1.0 N A:PRO34 4.9 51.2 1.0

Magnesium binding site 2 out of 2 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 Magnesium with other atoms in the Mg 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:Mg301 b:42.1 occ:1.00 OG B:SER17 2.2 42.5 1.0 O B:HOH404 2.2 43.5 1.0 O B:HOH408 2.2 44.1 1.0 O1B B:GDP302 2.2 41.3 1.0 O B:HOH401 2.2 40.2 1.0 O B:HOH409 2.2 42.6 1.0 CB B:SER17 3.2 43.0 1.0 PB B:GDP302 3.3 39.8 1.0 O3B B:GDP302 3.4 40.6 1.0 O2A B:GDP302 3.9 42.1 1.0 N B:SER17 4.0 41.4 1.0 OD2 B:ASP57 4.0 67.4 1.0 O B:ASP33 4.1 70.8 1.0 CA B:PRO34 4.1 71.0 1.0 CA B:SER17 4.2 43.0 1.0 O3A B:GDP302 4.3 40.7 1.0 PA B:GDP302 4.4 41.0 1.0 OD1 B:ASP57 4.4 69.1 1.0 O2B B:GDP302 4.4 40.8 1.0 O B:PRO34 4.4 71.0 1.0 O1A B:GDP302 4.5 41.2 1.0 CB B:ALA59 4.5 76.5 1.0 C B:PRO34 4.6 71.8 1.0 CG B:ASP57 4.6 69.0 1.0 O04 B:O5Y303 4.7 51.2 1.0 O B:ILE36 4.7 79.5 1.0 C B:ASP33 4.8 72.1 1.0 O B:THR58 4.8 74.3 1.0 N B:PRO34 4.8 70.9 1.0 CB B:LYS16 4.9 40.8 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