Fluorine 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:

Magnesium (Mg) 4 atoms
Chlorine (Cl) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 4 binding sites of Fluorine 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 Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6ut0

Go back to Fluorine Binding Sites List in 6ut0
Fluorine 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 Fluorine with other atoms in the F 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:F203

b:22.1
occ:1.00
F42 A:M1X203 0.0 22.1 1.0
C19 A:M1X203 1.4 21.3 1.0
C17 A:M1X203 2.4 19.8 1.0
C39 A:M1X203 2.4 20.1 1.0
C13 A:M1X203 2.7 19.2 1.0
N14 A:M1X203 2.7 18.5 1.0
SG A:CYS12 3.2 23.8 1.0
O A:GLY60 3.2 20.3 1.0
O18 A:M1X203 3.5 18.8 1.0
O A:PRO34 3.6 18.4 1.0
HA A:THR35 3.8 16.6 1.0
HG A:CYS12 3.9 22.4 1.0
HB1 A:ALA59 4.1 16.7 1.0
C15 A:M1X203 4.2 18.8 1.0
C12 A:M1X203 4.2 19.2 1.0
HA A:ALA59 4.2 17.0 1.0
HB2 A:PRO34 4.3 20.6 1.0
C A:GLY60 4.5 21.6 1.0
C A:PRO34 4.5 19.3 1.0
HG21 A:THR35 4.5 17.5 1.0
HA A:GLN61 4.7 23.8 1.0
N A:GLY60 4.7 21.5 1.0
H A:GLY60 4.7 21.2 1.0
C A:ALA59 4.7 19.0 1.0
CB A:CYS12 4.8 20.2 1.0
CA A:ALA59 4.8 17.1 1.0
CA A:THR35 4.8 16.8 1.0
HB3 A:CYS12 4.9 20.8 1.0
CB A:ALA59 4.9 16.5 1.0
HA A:CYS12 4.9 19.0 1.0
C16 A:M1X203 5.0 17.5 1.0
O A:HOH340 5.0 14.2 1.0

Fluorine binding site 2 out of 4 in 6ut0

Go back to Fluorine Binding Sites List in 6ut0
Fluorine 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 Fluorine with other atoms in the F 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:F203

b:20.6
occ:1.00
F42 B:M1X203 0.0 20.6 1.0
C19 B:M1X203 1.3 19.3 1.0
C39 B:M1X203 2.4 19.5 1.0
C17 B:M1X203 2.4 17.0 1.0
C13 B:M1X203 2.6 15.7 1.0
N14 B:M1X203 2.8 16.5 1.0
SG B:CYS12 3.0 18.5 1.0
O B:GLY60 3.2 42.3 1.0
O B:HOH412 3.3 32.0 1.0
O18 B:M1X203 3.5 16.2 1.0
HG B:CYS12 3.6 17.9 1.0
O B:PRO34 3.7 26.9 1.0
C12 B:M1X203 4.0 13.9 1.0
HB2 B:PRO34 4.0 26.0 1.0
C15 B:M1X203 4.2 14.9 1.0
H B:GLY60 4.3 31.5 1.0
HA B:THR35 4.3 24.5 1.0
HA B:ALA59 4.4 19.6 1.0
C B:GLY60 4.5 33.8 1.0
C B:PRO34 4.6 24.2 1.0
N B:GLY60 4.6 34.2 1.0
HB1 B:ALA59 4.6 18.7 1.0
HA B:GLN61 4.7 25.8 1.0
CB B:CYS12 4.7 16.9 1.0
HB3 B:CYS12 4.9 17.3 1.0
O B:HOH425 4.9 30.0 1.0
C16 B:M1X203 4.9 13.7 1.0
CB B:PRO34 4.9 25.5 1.0
O B:HOH360 4.9 15.7 1.0
C B:ALA59 4.9 24.6 1.0
HG21 B:THR35 5.0 25.6 1.0
N11 B:M1X203 5.0 14.5 1.0
HA B:CYS12 5.0 16.9 1.0

Fluorine binding site 3 out of 4 in 6ut0

Go back to Fluorine Binding Sites List in 6ut0
Fluorine 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 Fluorine with other atoms in the F 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:F203

b:19.8
occ:1.00
F42 C:M1X203 0.0 19.8 1.0
C19 C:M1X203 1.4 17.2 1.0
C39 C:M1X203 2.4 16.8 1.0
C17 C:M1X203 2.4 16.4 1.0
C13 C:M1X203 2.5 16.3 1.0
N14 C:M1X203 2.7 15.0 1.0
O C:HOH399 2.8 37.8 1.0
O C:GLY60 3.1 22.3 1.0
SG C:CYS12 3.1 15.2 1.0
O18 C:M1X203 3.5 16.6 1.0
HG C:CYS12 3.7 14.9 1.0
O C:PRO34 3.8 19.4 1.0
C12 C:M1X203 4.0 16.1 1.0
HA C:THR35 4.1 17.7 1.0
C15 C:M1X203 4.1 14.2 1.0
C C:GLY60 4.3 21.8 1.0
HA C:ALA59 4.3 14.4 1.0
HB2 C:PRO34 4.3 19.2 1.0
HG21 C:THR35 4.4 20.1 1.0
HA C:GLN61 4.4 24.4 1.0
HB1 C:ALA59 4.5 14.1 1.0
C C:PRO34 4.6 17.7 1.0
N C:GLY60 4.7 19.2 1.0
CB C:CYS12 4.7 14.6 1.0
C C:ALA59 4.7 17.2 1.0
H C:GLY60 4.7 18.6 1.0
N11 C:M1X203 4.8 15.4 1.0
C16 C:M1X203 4.8 14.0 1.0
HA C:CYS12 4.8 13.7 1.0
CA C:ALA59 4.9 14.1 1.0
HB3 C:CYS12 4.9 14.5 1.0
CA C:THR35 5.0 17.6 1.0

Fluorine binding site 4 out of 4 in 6ut0

Go back to Fluorine Binding Sites List in 6ut0
Fluorine 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 Fluorine with other atoms in the F 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:F203

b:22.1
occ:1.00
F42 D:M1X203 0.0 22.1 1.0
C19 D:M1X203 1.3 21.2 1.0
C39 D:M1X203 2.4 22.2 1.0
C17 D:M1X203 2.4 20.7 1.0
C13 D:M1X203 2.7 19.1 1.0
N14 D:M1X203 2.8 18.5 1.0
O D:HOH322 3.0 28.0 1.0
SG D:CYS12 3.1 26.4 1.0
O D:GLY60 3.2 22.4 1.0
O18 D:M1X203 3.5 23.9 1.0
HG D:CYS12 3.6 26.0 1.0
O D:PRO34 3.6 27.2 1.0
HA D:THR35 4.1 28.1 1.0
C12 D:M1X203 4.2 20.4 1.0
C15 D:M1X203 4.3 18.6 1.0
HB2 D:PRO34 4.3 31.9 1.0
C D:GLY60 4.5 22.3 1.0
HA D:GLN61 4.5 24.3 1.0
HA D:ALA59 4.5 19.6 1.0
C D:PRO34 4.5 29.0 1.0
CB D:CYS12 4.7 25.4 1.0
HB1 D:ALA59 4.7 19.8 1.0
HG21 D:THR35 4.8 31.6 1.0
N D:GLY60 4.9 21.2 1.0
HA D:CYS12 4.9 24.5 1.0
HB3 D:PRO34 4.9 31.9 1.0
H D:GLY60 4.9 21.5 1.0
HB3 D:CYS12 4.9 25.5 1.0
O D:HOH333 4.9 23.9 1.0
C D:ALA59 4.9 21.1 1.0
C16 D:M1X203 5.0 18.3 1.0
CB D:PRO34 5.0 32.2 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: Sun Dec 13 13:18:38 2020

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