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Fluorine in PDB 6pgo: Crystal Structure of Human Kras G12C Covalently Bound to A Phthalazine Inhibitor

Protein crystallography data

The structure of Crystal Structure of Human Kras G12C Covalently Bound to A Phthalazine Inhibitor, PDB code: 6pgo was solved by C.Mohr, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 1.60
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 79.565, 106.329, 33.736, 90.00, 90.00, 90.00
R / Rfree (%) 21.7 / 23.1

Other elements in 6pgo:

The structure of Crystal Structure of Human Kras G12C Covalently Bound to A Phthalazine Inhibitor also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms
Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Kras G12C Covalently Bound to A Phthalazine Inhibitor (pdb code 6pgo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Kras G12C Covalently Bound to A Phthalazine Inhibitor, PDB code: 6pgo:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6pgo

Go back to Fluorine Binding Sites List in 6pgo
Fluorine binding site 1 out of 2 in the Crystal Structure of Human Kras G12C Covalently Bound to A Phthalazine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Kras G12C Covalently Bound to A Phthalazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:29.4
occ:1.00
F35 A:OJ1303 0.0 29.4 1.0
C34 A:OJ1303 1.4 29.0 1.0
C33 A:OJ1303 2.4 29.3 1.0
C28 A:OJ1303 2.4 28.5 1.0
C23 A:OJ1303 2.8 27.9 1.0
C24 A:OJ1303 3.1 28.2 1.0
CG1 A:VAL9 3.2 15.4 1.0
CD1 A:TYR96 3.3 19.6 1.0
CL25 A:OJ1303 3.3 30.3 1.0
CB A:VAL9 3.4 15.0 1.0
C22 A:OJ1303 3.6 27.1 1.0
C32 A:OJ1303 3.6 29.4 1.0
C29 A:OJ1303 3.7 29.1 1.0
CE1 A:TYR96 3.7 19.7 1.0
CG2 A:VAL9 4.1 15.4 1.0
C31 A:OJ1303 4.1 29.2 1.0
C26 A:OJ1303 4.2 27.6 1.0
O A:HOH429 4.2 20.8 1.0
CG A:TYR96 4.4 19.0 1.0
C21 A:OJ1303 4.6 27.4 1.0
SD A:MET72 4.6 33.0 1.0
CG1 A:ILE100 4.7 24.5 1.0
CA A:VAL9 4.7 14.9 1.0
CB A:TYR96 4.8 18.9 1.0
O30 A:OJ1303 4.8 28.7 1.0
C27 A:OJ1303 4.8 27.1 1.0
CD1 A:ILE100 4.9 24.5 1.0

Fluorine binding site 2 out of 2 in 6pgo

Go back to Fluorine Binding Sites List in 6pgo
Fluorine binding site 2 out of 2 in the Crystal Structure of Human Kras G12C Covalently Bound to A Phthalazine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Kras G12C Covalently Bound to A Phthalazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F303

b:40.4
occ:1.00
F35 B:OJ1303 0.0 40.4 1.0
C34 B:OJ1303 1.4 39.0 1.0
C33 B:OJ1303 2.4 37.7 1.0
C28 B:OJ1303 2.4 39.4 1.0
C23 B:OJ1303 2.8 41.8 1.0
C22 B:OJ1303 3.3 42.1 1.0
C24 B:OJ1303 3.5 43.5 1.0
C32 B:OJ1303 3.6 37.5 1.0
C29 B:OJ1303 3.7 38.7 1.0
CL25 B:OJ1303 4.0 46.6 1.0
C31 B:OJ1303 4.1 37.9 1.0
C21 B:OJ1303 4.4 43.1 1.0
C26 B:OJ1303 4.5 43.6 1.0
O30 B:OJ1303 4.8 38.6 1.0
C27 B:OJ1303 4.8 43.5 1.0

Reference:

B.A.Lanman, J.R.Allen, J.G.Allen, A.K.Amegadzie, K.S.Ashton, S.K.Booker, J.J.Chen, N.Chen, M.J.Frohn, G.Goodman, D.J.Kopecky, L.Liu, P.Lopez, J.D.Low, V.Ma, A.E.Minatti, T.T.Nguyen, N.Nishimura, A.J.Pickrell, A.B.Reed, Y.Shin, A.Siegmund, N.A.Tamayo, C.M.Tegley, M.C.Walton, H.L.Wang, R.P.Wurz, M.Xue, K.C.Yang, P.Achanta, M.D.Bartberger, J.Canon, L.S.Hollis, J.D.Mccarter, C.Mohr, K.Rex, A.Y.Saiki, T.San Miguel, L.Volak, K.H.Wang, D.A.Whittington, S.G.Zech, J.R.Lipford, V.J.Cee. Discovery of A Covalent Inhibitor of KRASG12C (Amg 510) For the Treatment of Solid Tumors. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31820981
DOI: 10.1021/ACS.JMEDCHEM.9B01180
Page generated: Fri Aug 2 00:25:35 2024

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