Bromine in PDB 7a47: KRASG12C Gdp Form in Complex with CPD4

All present enzymatic activity of KRASG12C Gdp Form in Complex with CPD4:
3.6.5.2;

The structure of KRASG12C Gdp Form in Complex with CPD4, PDB code: 7a47 was solved by T.Bertrand, V.Steier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.73 / 2.16
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	110.33, 110.33, 116.97, 90, 90, 120
R / Rfree (%)	19.3 / 20.8

The binding sites of Bromine atom in the KRASG12C Gdp Form in Complex with CPD4 (pdb code 7a47). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 6 binding sites of Bromine where determined in the KRASG12C Gdp Form in Complex with CPD4, PDB code: 7a47:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in the KRASG12C Gdp Form in Complex with CPD4


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 CPD4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br202 b:61.1 occ:1.00 BR1 A:QY5202 0.0 61.1 1.0 C7 A:QY5202 1.9 40.0 1.0 O A:HOH377 2.9 37.3 1.0 C12 A:QY5202 2.9 31.9 1.0 C8 A:QY5202 2.9 31.1 1.0 N15 A:QY5202 3.1 34.3 1.0 N5 A:QY5202 3.2 25.7 1.0 O A:HOH337 3.4 29.7 1.0 C14 A:QY5202 3.5 36.1 1.0 CB A:SER17 3.9 20.8 1.0 CD1 A:ILE21 3.9 25.9 1.0 C17 A:QY5202 4.0 30.7 1.0 O A:HOH347 4.1 42.1 1.0 OG A:SER17 4.1 22.9 1.0 N11 A:QY5202 4.2 27.5 1.0 C9 A:QY5202 4.2 31.1 1.0 CE1 A:TYR32 4.2 42.4 1.0 C4 A:QY5202 4.4 28.8 1.0 C13 A:QY5202 4.4 34.4 1.0 CG2 A:ILE36 4.4 56.0 1.0 C16 A:QY5202 4.6 23.1 1.0 C10 A:QY5202 4.7 27.1 1.0 N18 A:QY5202 4.7 32.5 1.0 O A:ASP33 4.8 44.1 1.0 CD1 A:TYR32 4.8 40.6 1.0 O A:HOH361 5.0 43.6 1.0

Bromine binding site 2 out of 6 in the KRASG12C Gdp Form in Complex with CPD4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of KRASG12C Gdp Form in Complex with CPD4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br202 b:54.3 occ:1.00 BR2 A:QY5202 0.0 54.3 1.0 C25 A:QY5202 1.9 39.2 1.0 C26 A:QY5202 2.9 30.1 1.0 C30 A:QY5202 3.0 35.8 1.0 N23 A:QY5202 3.1 29.1 1.0 N33 A:QY5202 3.2 36.9 1.0 C35 A:QY5202 3.5 38.5 1.0 C1 A:QY5202 3.5 24.8 1.0 C34 A:QY5202 3.7 38.1 1.0 C22 A:QY5202 3.8 38.2 1.0 C32 A:QY5202 4.1 34.0 1.0 C27 A:QY5202 4.2 30.2 1.0 N29 A:QY5202 4.2 32.8 1.0 C20 A:QY5202 4.2 40.1 1.0 N36 A:QY5202 4.3 40.3 1.0 O21 A:QY5202 4.5 40.0 1.0 C31 A:QY5202 4.6 37.7 1.0 C28 A:QY5202 4.7 30.8 1.0 OH A:TYR32 4.8 41.8 1.0 CE2 A:TYR32 4.9 38.7 1.0

Bromine binding site 3 out of 6 in the KRASG12C Gdp Form in Complex with CPD4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of KRASG12C Gdp Form in Complex with CPD4 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br202 b:65.6 occ:1.00 BR1 C:QY5202 0.0 65.6 1.0 C7 C:QY5202 1.9 47.9 1.0 O C:HOH363 2.9 51.9 1.0 C12 C:QY5202 2.9 41.5 1.0 C8 C:QY5202 2.9 39.5 1.0 N15 C:QY5202 3.1 40.2 1.0 N5 C:QY5202 3.2 37.9 1.0 O C:HOH333 3.3 31.7 1.0 C14 C:QY5202 3.6 40.1 1.0 CB C:SER17 3.8 24.8 1.0 O C:HOH312 3.9 45.7 1.0 C17 C:QY5202 4.0 37.5 1.0 OG C:SER17 4.1 28.2 1.0 CD1 C:ILE21 4.1 34.4 1.0 CE1 C:TYR32 4.2 38.8 1.0 N11 C:QY5202 4.2 38.4 1.0 C9 C:QY5202 4.2 37.2 1.0 CD1 C:ILE36 4.3 62.5 1.0 C4 C:QY5202 4.4 36.3 1.0 C13 C:QY5202 4.6 38.3 1.0 C16 C:QY5202 4.6 35.4 1.0 C10 C:QY5202 4.7 37.6 1.0 CG1 C:ILE36 4.7 56.7 1.0 O C:ASP33 4.7 45.7 1.0 CD1 C:TYR32 4.7 39.0 1.0 N18 C:QY5202 4.8 39.2 1.0

Bromine binding site 4 out of 6 in the KRASG12C Gdp Form in Complex with CPD4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of KRASG12C Gdp Form in Complex with CPD4 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br202 b:54.7 occ:1.00 BR2 C:QY5202 0.0 54.7 1.0 C25 C:QY5202 1.9 44.6 1.0 C26 C:QY5202 2.9 36.5 1.0 C30 C:QY5202 2.9 40.8 1.0 N23 C:QY5202 3.1 33.4 1.0 N33 C:QY5202 3.2 39.7 1.0 C35 C:QY5202 3.6 39.7 1.0 C1 C:QY5202 3.6 31.8 1.0 C22 C:QY5202 3.7 37.4 1.0 C34 C:QY5202 3.7 38.4 1.0 C32 C:QY5202 4.0 37.6 1.0 C20 C:QY5202 4.1 34.7 1.0 C27 C:QY5202 4.2 36.4 1.0 N29 C:QY5202 4.2 38.5 1.0 N36 C:QY5202 4.4 40.1 1.0 O21 C:QY5202 4.5 42.4 1.0 C31 C:QY5202 4.6 40.0 1.0 C28 C:QY5202 4.7 35.6 1.0 OH C:TYR32 4.7 35.8 1.0 CE2 C:TYR32 4.8 37.5 1.0 CZ C:TYR32 4.9 41.9 1.0

Bromine binding site 5 out of 6 in the KRASG12C Gdp Form in Complex with CPD4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of KRASG12C Gdp Form in Complex with CPD4 within 5.0Å range: probe atom residue distance (Å) B Occ E:Br202 b:64.2 occ:1.00 BR1 E:QY5202 0.0 64.2 1.0 C7 E:QY5202 1.9 48.9 1.0 C12 E:QY5202 2.9 42.6 1.0 C8 E:QY5202 2.9 40.3 1.0 O E:HOH368 3.0 48.2 1.0 N15 E:QY5202 3.2 42.0 1.0 N5 E:QY5202 3.2 35.4 1.0 O E:HOH334 3.3 29.0 1.0 C14 E:QY5202 3.6 43.1 1.0 CB E:SER17 3.8 27.3 1.0 O E:HOH344 4.0 42.2 1.0 C17 E:QY5202 4.0 34.8 1.0 OG E:SER17 4.0 33.1 1.0 CD1 E:ILE21 4.1 37.8 1.0 CE1 E:TYR32 4.2 40.2 1.0 N11 E:QY5202 4.2 40.6 1.0 C9 E:QY5202 4.2 41.0 1.0 C4 E:QY5202 4.3 36.5 1.0 CD1 E:ILE36 4.4 69.4 1.0 C13 E:QY5202 4.5 43.6 1.0 C16 E:QY5202 4.6 29.9 1.0 C10 E:QY5202 4.7 39.6 1.0 N18 E:QY5202 4.7 40.1 1.0 CD1 E:TYR32 4.8 39.7 1.0 O E:ASP33 4.8 44.6 1.0 CG1 E:ILE36 4.8 60.7 1.0

Bromine binding site 6 out of 6 in the KRASG12C Gdp Form in Complex with CPD4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of KRASG12C Gdp Form in Complex with CPD4 within 5.0Å range: probe atom residue distance (Å) B Occ E:Br202 b:54.9 occ:1.00 BR2 E:QY5202 0.0 54.9 1.0 C25 E:QY5202 1.9 45.2 1.0 C26 E:QY5202 2.9 37.9 1.0 C30 E:QY5202 2.9 42.3 1.0 N23 E:QY5202 3.1 36.5 1.0 N33 E:QY5202 3.2 42.5 1.0 C1 E:QY5202 3.5 33.6 1.0 C35 E:QY5202 3.6 43.2 1.0 C22 E:QY5202 3.6 41.2 1.0 C20 E:QY5202 3.8 40.3 1.0 C34 E:QY5202 3.8 45.4 1.0 C32 E:QY5202 4.0 41.9 1.0 C27 E:QY5202 4.2 38.2 1.0 N29 E:QY5202 4.2 40.6 1.0 N36 E:QY5202 4.4 42.4 1.0 O21 E:QY5202 4.5 44.8 1.0 C31 E:QY5202 4.6 42.8 1.0 C28 E:QY5202 4.7 36.6 1.0 OH E:TYR32 4.8 40.8 1.0 CE2 E:TYR32 4.8 37.9 1.0 CZ E:TYR32 5.0 43.0 1.0 C2 E:QY5202 5.0 34.0 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