Bromine in PDB 7a1y: KRASG12C Gdp Form in Complex with CPD2

All present enzymatic activity of KRASG12C Gdp Form in Complex with CPD2:
3.6.5.2;

The structure of KRASG12C Gdp Form in Complex with CPD2, PDB code: 7a1y was solved by M.Mathieu, V.Steier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.08 / 2.00
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	91.754, 91.754, 120.763, 90, 90, 120
R / Rfree (%)	18.9 / 21

The structure of KRASG12C Gdp Form in Complex with CPD2 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Bromine atom in the KRASG12C Gdp Form in Complex with CPD2 (pdb code 7a1y). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the KRASG12C Gdp Form in Complex with CPD2, PDB code: 7a1y:

Bromine binding site 1 out of 1 in the KRASG12C Gdp Form in Complex with CPD2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of KRASG12C Gdp Form in Complex with CPD2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:58.2 occ:1.00 BR1 A:QWH201 0.0 58.2 1.0 C2 A:QWH201 1.9 56.0 1.0 H15 A:QWH201 2.5 61.8 1.0 C1 A:QWH201 2.9 54.2 1.0 C4 A:QWH201 2.9 55.9 1.0 N5 A:QWH201 3.1 51.5 1.0 H23 A:QWH201 3.1 67.0 1.0 H22 A:QWH201 3.1 67.0 1.0 C13 A:QWH201 3.2 55.9 1.0 O A:ALA59 3.4 33.4 1.0 CB A:ALA59 3.8 30.4 1.0 C A:ALA59 3.8 32.4 1.0 O A:GLY60 4.0 37.0 1.0 C A:GLY60 4.1 36.8 1.0 N3 A:QWH201 4.1 55.8 1.0 C6 A:QWH201 4.1 54.8 1.0 CB A:TYR64 4.2 46.7 1.0 OE1 A:GLN61 4.3 48.7 1.0 H24 A:QWH201 4.3 67.0 1.0 CD2 A:TYR64 4.3 49.0 1.0 N A:GLY60 4.3 33.6 1.0 NE2 A:GLN61 4.3 46.3 1.0 C7 A:QWH201 4.4 48.9 1.0 CA A:ALA59 4.4 30.1 1.0 O A:THR35 4.5 31.2 1.0 CA A:THR35 4.5 29.7 1.0 CD A:GLN61 4.5 46.5 1.0 H18 A:QWH201 4.5 55.4 1.0 CA A:GLY60 4.5 35.4 1.0 N A:GLN61 4.6 37.2 1.0 CG A:TYR64 4.6 48.0 1.0 C8 A:QWH201 4.6 55.4 1.0 CB A:THR35 4.8 30.2 1.0 C9 A:QWH201 4.9 46.1 1.0 H17 A:QWH201 4.9 55.4 1.0 CA A:GLN61 4.9 38.3 1.0 C A:THR35 5.0 30.5 1.0 CG2 A:THR35 5.0 30.3 1.0

M.Mathieu, V.Steier, F.Fassy, C.Delorme, D.Papin, B.Genet, F.Duffieux, T.Bertrand, L.Delarbre, H.Le-Borgne, A.Parent, P.Didier, J.P.Marquette, M.Lowinski, J.Houtmann, A.Lamberton, L.Debussche, R.Alexey. Kras G12C Fragment Screening Renders New Binding Pockets. Small Gtpases 1 2021.
ISSN: ISSN 2154-1256
PubMed: 34558391
DOI: 10.1080/21541248.2021.1979360