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

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

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

Fluorine	(F)	2 atoms
Magnesium	(Mg)	2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Kras G12C Covalently Bound to A Phthalazine Inhibitor, PDB code: 6pgo:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl303 b:30.3 occ:1.00 CL25 A:OJ1303 0.0 30.3 1.0 C24 A:OJ1303 1.8 28.2 1.0 C26 A:OJ1303 2.8 27.6 1.0 C23 A:OJ1303 2.8 27.9 1.0 C28 A:OJ1303 3.0 28.5 1.0 NH2 A:ARG68 3.2 56.1 1.0 F35 A:OJ1303 3.3 29.4 1.0 C34 A:OJ1303 3.3 29.0 1.0 CZ A:ARG68 3.3 56.1 1.0 CG2 A:THR58 3.7 19.2 1.0 NH1 A:ARG68 3.7 55.9 1.0 CB A:THR58 3.7 19.7 1.0 NE A:ARG68 3.8 56.1 1.0 C29 A:OJ1303 3.9 29.1 1.0 O A:HOH429 3.9 20.8 1.0 SD A:MET72 3.9 33.0 1.0 OG1 A:THR58 4.0 19.4 1.0 C22 A:OJ1303 4.1 27.1 1.0 C27 A:OJ1303 4.1 27.1 1.0 C33 A:OJ1303 4.3 29.3 1.0 O A:HOH406 4.3 42.6 1.0 O30 A:OJ1303 4.4 28.7 1.0 C21 A:OJ1303 4.6 27.4 1.0 CD A:ARG68 4.6 55.6 1.0 CG1 A:VAL9 4.6 15.4 1.0 CE A:MET72 4.6 33.0 1.0 C31 A:OJ1303 4.8 29.2 1.0 CG A:MET72 4.8 33.3 1.0 C32 A:OJ1303 4.9 29.4 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl303 b:46.6 occ:1.00 CL25 B:OJ1303 0.0 46.6 1.0 C24 B:OJ1303 1.8 43.5 1.0 C26 B:OJ1303 2.7 43.6 1.0 C23 B:OJ1303 2.8 41.8 1.0 C28 B:OJ1303 3.0 39.4 1.0 C29 B:OJ1303 3.4 38.7 1.0 C34 B:OJ1303 3.6 39.0 1.0 O30 B:OJ1303 3.7 38.6 1.0 F35 B:OJ1303 4.0 40.4 1.0 C27 B:OJ1303 4.1 43.5 1.0 C22 B:OJ1303 4.1 42.1 1.0 C31 B:OJ1303 4.3 37.9 1.0 C33 B:OJ1303 4.5 37.7 1.0 C21 B:OJ1303 4.6 43.1 1.0 C32 B:OJ1303 4.8 37.5 1.0 C09 B:OJ1303 5.0 44.6 1.0

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