Chlorine in PDB 6ut0: Identification of the Clinical Development Candidate MRTX849, A Covalent KRASG12C Inhibitor For the Treatment of Cancer

The structure of Identification of the Clinical Development Candidate MRTX849, A Covalent KRASG12C Inhibitor For the Treatment of Cancer, PDB code: 6ut0 was solved by G.P.Vigers, D.J.Smith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.32 / 1.94
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	74.918, 61.800, 76.050, 90.00, 111.37, 90.00
R / Rfree (%)	17.5 / 22.2

The structure of Identification of the Clinical Development Candidate MRTX849, A Covalent KRASG12C Inhibitor For the Treatment of Cancer also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Magnesium	(Mg)	4 atoms

The binding sites of Chlorine atom in the Identification of the Clinical Development Candidate MRTX849, A Covalent KRASG12C Inhibitor For the Treatment of Cancer (pdb code 6ut0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Identification of the Clinical Development Candidate MRTX849, A Covalent KRASG12C Inhibitor For the Treatment of Cancer, PDB code: 6ut0:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Identification of the Clinical Development Candidate MRTX849, A Covalent KRASG12C Inhibitor For the Treatment of Cancer


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Identification of the Clinical Development Candidate MRTX849, A Covalent KRASG12C Inhibitor For the Treatment of Cancer within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:36.9 occ:1.00 CL1 A:M1X203 0.0 36.9 1.0 C29 A:M1X203 1.7 26.9 1.0 C28 A:M1X203 2.6 25.1 1.0 HD1 A:TYR96 2.8 16.5 1.0 C25 A:M1X203 2.8 24.9 1.0 N9 A:M1X203 2.8 21.9 1.0 HE2 A:MET72 3.1 22.5 1.0 C10 A:M1X203 3.1 19.1 1.0 C20 A:M1X203 3.2 23.6 1.0 HG12 A:VAL9 3.3 15.2 1.0 HE1 A:TYR96 3.4 16.5 1.0 HE3 A:MET72 3.5 22.5 1.0 CD1 A:TYR96 3.6 16.6 1.0 HB A:VAL9 3.6 15.0 1.0 CE A:MET72 3.7 22.2 1.0 C2 A:M1X203 3.7 20.1 1.0 HG22 A:THR58 3.7 14.9 1.0 HG11 A:VAL9 3.8 15.2 1.0 CE1 A:TYR96 3.8 16.0 1.0 HE1 A:MET72 3.9 22.5 1.0 CG1 A:VAL9 3.9 15.3 1.0 C8 A:M1X203 4.0 21.4 1.0 C7 A:M1X203 4.0 19.2 1.0 C27 A:M1X203 4.0 24.6 1.0 C1 A:M1X203 4.1 18.7 1.0 C24 A:M1X203 4.1 26.9 1.0 N41 A:M1X203 4.2 15.6 1.0 CB A:VAL9 4.2 14.9 1.0 HB2 A:GLN99 4.5 18.7 1.0 C26 A:M1X203 4.5 25.1 1.0 N3 A:M1X203 4.5 19.2 1.0 HG3 A:MET72 4.5 23.0 1.0 HA A:TYR96 4.5 17.5 1.0 C21 A:M1X203 4.6 24.5 1.0 HG22 A:VAL9 4.7 14.9 1.0 CG2 A:THR58 4.7 15.2 1.0 HB3 A:TYR96 4.8 17.0 1.0 CG A:TYR96 4.8 16.1 1.0 HB3 A:GLN99 4.8 18.7 1.0 HG13 A:VAL9 4.8 15.2 1.0 HG1 A:THR58 4.8 14.5 0.0 C40 A:M1X203 4.9 16.4 1.0 HG3 A:GLN99 5.0 19.6 1.0

Chlorine binding site 2 out of 4 in the Identification of the Clinical Development Candidate MRTX849, A Covalent KRASG12C Inhibitor For the Treatment of Cancer


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Identification of the Clinical Development Candidate MRTX849, A Covalent KRASG12C Inhibitor For the Treatment of Cancer within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:25.0 occ:1.00 CL1 B:M1X203 0.0 25.0 1.0 C29 B:M1X203 1.7 17.8 1.0 C28 B:M1X203 2.6 18.3 1.0 HD1 B:TYR96 2.8 16.4 1.0 C25 B:M1X203 2.8 16.4 1.0 N9 B:M1X203 2.9 15.4 1.0 HE2 B:MET72 3.0 20.3 1.0 HE1 B:TYR96 3.2 16.6 1.0 HG12 B:VAL9 3.3 12.5 1.0 C10 B:M1X203 3.3 15.0 1.0 C20 B:M1X203 3.3 16.4 1.0 CD1 B:TYR96 3.5 16.3 1.0 HB B:VAL9 3.5 12.5 1.0 HE3 B:MET72 3.5 20.3 1.0 CE B:MET72 3.7 20.1 1.0 HG22 B:THR58 3.7 13.8 1.0 CE1 B:TYR96 3.7 16.4 1.0 HG11 B:VAL9 3.9 12.5 1.0 C2 B:M1X203 3.9 14.2 1.0 CG1 B:VAL9 3.9 12.6 1.0 C27 B:M1X203 4.0 16.9 1.0 C8 B:M1X203 4.0 13.7 1.0 N41 B:M1X203 4.0 13.4 1.0 C7 B:M1X203 4.0 15.4 1.0 HE1 B:MET72 4.1 20.3 1.0 C24 B:M1X203 4.1 15.1 1.0 C1 B:M1X203 4.2 14.6 1.0 CB B:VAL9 4.2 12.3 1.0 HG3 B:MET72 4.3 20.3 1.0 C26 B:M1X203 4.5 16.1 1.0 HG22 B:VAL9 4.6 12.5 1.0 HB2 B:GLN99 4.6 14.6 1.0 CG2 B:THR58 4.6 14.3 1.0 HG1 B:THR58 4.6 14.2 0.0 HA B:TYR96 4.7 16.8 1.0 C21 B:M1X203 4.7 16.6 1.0 N3 B:M1X203 4.7 15.6 1.0 CG B:TYR96 4.7 16.4 1.0 HG13 B:VAL9 4.8 12.5 1.0 HB3 B:TYR96 4.8 16.8 1.0 C40 B:M1X203 4.9 13.8 1.0 HB3 B:GLN99 4.9 14.6 1.0 CG2 B:VAL9 5.0 12.5 1.0 HG21 B:THR58 5.0 13.8 1.0

Chlorine binding site 3 out of 4 in the Identification of the Clinical Development Candidate MRTX849, A Covalent KRASG12C Inhibitor For the Treatment of Cancer


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Identification of the Clinical Development Candidate MRTX849, A Covalent KRASG12C Inhibitor For the Treatment of Cancer within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl203 b:31.9 occ:1.00 CL1 C:M1X203 0.0 31.9 1.0 C29 C:M1X203 1.7 19.9 1.0 C28 C:M1X203 2.6 17.6 1.0 C25 C:M1X203 2.8 18.3 1.0 HD1 C:TYR96 2.8 13.0 1.0 N9 C:M1X203 2.8 16.4 1.0 HE2 C:MET72 3.0 19.5 1.0 C10 C:M1X203 3.0 15.0 1.0 HG12 C:VAL9 3.2 13.5 1.0 C20 C:M1X203 3.2 17.7 1.0 HE1 C:TYR96 3.3 13.1 1.0 HG11 C:VAL9 3.5 13.5 1.0 HG22 C:THR58 3.6 12.7 1.0 CD1 C:TYR96 3.6 13.2 1.0 C2 C:M1X203 3.7 15.0 1.0 HE3 C:MET72 3.7 19.5 1.0 CE C:MET72 3.7 19.9 1.0 CG1 C:VAL9 3.7 13.9 1.0 HB C:VAL9 3.7 12.7 1.0 CE1 C:TYR96 3.8 12.8 1.0 HE1 C:MET72 3.9 19.5 1.0 C7 C:M1X203 3.9 14.9 1.0 C27 C:M1X203 3.9 16.0 1.0 C8 C:M1X203 4.0 15.8 1.0 C24 C:M1X203 4.0 17.3 1.0 C1 C:M1X203 4.1 15.9 1.0 N41 C:M1X203 4.1 15.0 1.0 CB C:VAL9 4.3 12.8 1.0 HB2 C:GLN99 4.4 14.7 1.0 C26 C:M1X203 4.4 17.4 1.0 HA C:TYR96 4.5 13.7 1.0 CG2 C:THR58 4.5 12.6 1.0 N3 C:M1X203 4.5 14.7 1.0 HG13 C:VAL9 4.6 13.5 1.0 C21 C:M1X203 4.6 16.7 1.0 HG3 C:MET72 4.7 17.5 1.0 HG22 C:VAL9 4.7 12.1 1.0 HG21 C:THR58 4.8 12.7 1.0 HB3 C:GLN99 4.8 14.7 1.0 CG C:TYR96 4.8 12.5 1.0 HG3 C:GLN99 4.8 15.3 1.0 HG1 C:THR58 4.9 12.8 0.0 HB3 C:TYR96 4.9 13.2 1.0 C40 C:M1X203 4.9 14.0 1.0 HG23 C:THR58 4.9 12.7 1.0

Chlorine binding site 4 out of 4 in the Identification of the Clinical Development Candidate MRTX849, A Covalent KRASG12C Inhibitor For the Treatment of Cancer


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Identification of the Clinical Development Candidate MRTX849, A Covalent KRASG12C Inhibitor For the Treatment of Cancer within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl203 b:30.5 occ:1.00 CL1 D:M1X203 0.0 30.5 1.0 C29 D:M1X203 1.7 19.9 1.0 C28 D:M1X203 2.6 19.0 1.0 HD1 D:TYR96 2.6 16.6 1.0 C25 D:M1X203 2.8 19.4 1.0 HE3 D:MET72 2.8 21.9 1.0 N9 D:M1X203 3.0 17.1 1.0 HG12 D:VAL9 3.1 16.1 1.0 HE1 D:TYR96 3.2 16.9 1.0 C10 D:M1X203 3.2 15.4 1.0 C20 D:M1X203 3.3 17.1 1.0 CD1 D:TYR96 3.4 16.0 1.0 HB D:VAL9 3.4 16.1 1.0 HE2 D:MET72 3.5 21.9 1.0 CE D:MET72 3.5 21.8 1.0 HG11 D:VAL9 3.6 16.1 1.0 CE1 D:TYR96 3.7 17.2 1.0 CG1 D:VAL9 3.7 15.9 1.0 HG22 D:THR58 3.8 15.3 1.0 C2 D:M1X203 3.8 17.1 1.0 HE1 D:MET72 3.8 21.9 1.0 C27 D:M1X203 4.0 20.5 1.0 C7 D:M1X203 4.0 18.0 1.0 C24 D:M1X203 4.0 18.9 1.0 N41 D:M1X203 4.1 17.2 1.0 CB D:VAL9 4.1 16.5 1.0 C8 D:M1X203 4.2 17.6 1.0 C1 D:M1X203 4.2 17.1 1.0 HG22 D:VAL9 4.4 16.3 1.0 HG3 D:MET72 4.5 18.9 1.0 HA D:TYR96 4.5 16.6 1.0 C26 D:M1X203 4.5 18.2 1.0 HB2 D:GLN99 4.6 16.8 1.0 HG13 D:VAL9 4.6 16.1 1.0 N3 D:M1X203 4.6 16.2 1.0 CG D:TYR96 4.6 16.9 1.0 C21 D:M1X203 4.7 17.7 1.0 HB3 D:TYR96 4.7 16.8 1.0 CG2 D:THR58 4.8 15.3 1.0 HG1 D:THR58 4.8 15.5 0.0 CG2 D:VAL9 4.8 16.3 1.0 C40 D:M1X203 4.8 20.7 1.0 HB3 D:GLN99 4.9 16.8 1.0

J.B.Fell, J.P.Fischer, B.R.Baer, J.F.Blake, K.Bouhana, D.M.Briere, K.D.Brown, L.E.Burgess, A.C.Burns, M.R.Burkard, H.Chiang, M.J.Chicarelli, A.W.Cook, J.J.Gaudino, J.Hallin, L.Hanson, D.P.Hartley, E.J.Hicken, G.P.Hingorani, R.J.Hinklin, M.J.Mejia, P.Olson, J.N.Otten, S.P.Rhodes, M.E.Rodriguez, P.Savechenkov, D.J.Smith, N.Sudhakar, F.X.Sullivan, T.P.Tang, G.P.Vigers, L.Wollenberg, J.G.Christensen, M.A.Marx. Identification of the Clinical Development CANDIDATEMRTX849, A Covalent KRASG12CINHIBITOR For the Treatment of Cancer. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32250617
DOI: 10.1021/ACS.JMEDCHEM.9B02052