Bromine in PDB 7r0n: KRASG12C in Complex with Gdp and Compound 2

The structure of KRASG12C in Complex with Gdp and Compound 2, PDB code: 7r0n was solved by N.Ostermann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.50 / 1.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.351, 59.228, 65.207, 90, 90, 90
R / Rfree (%)	20.2 / 22.2

The structure of KRASG12C in Complex with Gdp and Compound 2 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Bromine atom in the KRASG12C in Complex with Gdp and Compound 2 (pdb code 7r0n). 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 in Complex with Gdp and Compound 2, PDB code: 7r0n:

Bromine binding site 1 out of 1 in the KRASG12C in Complex with Gdp and Compound 2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of KRASG12C in Complex with Gdp and Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1002 b:39.4 occ:1.00 BR1 A:H401002 0.0 39.4 1.0 C5 A:H401002 1.8 30.8 1.0 N6 A:H401002 2.7 27.6 1.0 C4 A:H401002 2.9 25.9 1.0 O A:GLU62 3.0 23.1 1.0 C A:GLU62 3.0 21.1 1.0 O A:HOH1141 3.4 27.9 1.0 CA A:GLU62 3.4 20.0 1.0 CB A:GLU62 3.5 21.3 1.0 N A:GLU63 3.6 19.5 1.0 O A:HOH1251 3.7 29.4 1.0 OE1 A:GLN99 3.9 28.8 1.0 C1 A:H401002 4.0 24.5 1.0 C3 A:H401002 4.2 21.6 1.0 CA A:GLU63 4.2 18.5 1.0 C A:GLU63 4.4 17.2 1.0 CG A:GLU62 4.4 22.9 1.0 O A:GLU63 4.4 17.5 1.0 NH1 A:ARG68 4.5 15.2 1.0 C2 A:H401002 4.6 22.5 1.0 OE1 A:GLU62 4.8 26.5 1.0 N A:GLU62 4.8 19.3 1.0 N14 A:H401002 4.9 23.5 1.0 CD A:GLN99 4.9 25.2 1.0

A.Weiss, E.Lorthiois, L.Barys, K.S.Beyer, C.Bomio-Confaglia, H.Burks, X.Chen, X.Cui, R.De Kanter, L.Dharmarajan, C.Fedele, M.Gerspacher, D.A.Guthy, V.Head, A.Jaeger, E.J.Nunez, J.D.Kearns, C.Leblanc, S.M.Maira, J.Murphy, H.Oakman, N.Ostermann, J.Ottl, P.Rigollier, D.Roman, C.Schnell, R.Sedrani, T.Shimizu, R.Stringer, A.Vaupel, H.Voshol, P.Wessels, T.Widmer, R.Wilcken, K.Xu, F.Zecri, A.F.Farago, S.Cotesta, S.M.Brachmann. Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, A Structurally Novel, Potent, and Selective Covalent Oral Inhibitor of KRASG12C. Cancer Discov V. 12 1500 2022.
ISSN: ESSN 2159-8290
PubMed: 35404998
DOI: 10.1158/2159-8290.CD-22-0158