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

Protein crystallography data

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

Other elements in 6ut0:

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

Chlorine Binding Sites:

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 6ut0

Go back to Chlorine Binding Sites List in 6ut0
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 6ut0

Go back to Chlorine Binding Sites List in 6ut0
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 6ut0

Go back to Chlorine Binding Sites List in 6ut0
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 6ut0

Go back to Chlorine Binding Sites List in 6ut0
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

Reference:

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
Page generated: Sat Jul 12 20:38:33 2025

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