Chlorine in PDB 7k0v: Crystal Structure of Braf in Complex with Inhibitor Gne-0749

All present enzymatic activity of Crystal Structure of Braf in Complex with Inhibitor Gne-0749:
2.7.11.1;

The structure of Crystal Structure of Braf in Complex with Inhibitor Gne-0749, PDB code: 7k0v was solved by J.Yin, C.E.Eigenbrot, W.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.27 / 1.93
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	87.254, 115.354, 119.39, 90, 90, 90
R / Rfree (%)	18.4 / 23

The structure of Crystal Structure of Braf in Complex with Inhibitor Gne-0749 also contains other interesting chemical elements:

Fluorine

(F)

8 atoms

The binding sites of Chlorine atom in the Crystal Structure of Braf in Complex with Inhibitor Gne-0749 (pdb code 7k0v). 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 Braf in Complex with Inhibitor Gne-0749, PDB code: 7k0v:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Braf in Complex with Inhibitor Gne-0749


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 Braf in Complex with Inhibitor Gne-0749 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl802 b:31.1 occ:1.00 O A:HOH995 2.4 24.3 1.0 O A:HOH1006 3.6 29.2 1.0 N A:ILE617 3.7 27.4 1.0 CB C:GLN493 3.7 25.1 1.0 N C:GLN493 3.7 28.1 1.0 CZ3 A:TRP619 3.7 23.1 1.0 CG A:LEU618 3.9 23.8 1.0 N A:LEU618 3.9 23.0 1.0 O A:GLY615 4.0 33.0 1.0 C A:SER616 4.0 26.5 1.0 CG1 A:ILE617 4.0 28.1 1.0 CB C:THR491 4.1 31.6 1.0 CA A:SER616 4.1 27.3 1.0 CD C:PRO492 4.2 27.4 1.0 CD1 A:LEU618 4.2 21.7 1.0 CB A:LEU618 4.2 20.2 1.0 OG1 C:THR491 4.3 30.6 1.0 CE3 A:TRP619 4.3 22.8 1.0 CA C:GLN493 4.3 26.9 1.0 N C:PRO492 4.4 31.0 1.0 CB C:PRO492 4.4 26.4 1.0 CA A:ILE617 4.6 24.9 1.0 CG C:PRO492 4.6 27.9 1.0 C C:PRO492 4.7 26.1 1.0 O A:SER616 4.7 23.7 1.0 CA A:LEU618 4.7 21.8 1.0 C A:ILE617 4.7 24.4 1.0 CH2 A:TRP619 4.7 22.2 1.0 CA C:PRO492 4.7 26.4 1.0 CG2 C:THR491 4.8 32.3 1.0 C A:GLY615 4.9 34.1 1.0 CG C:GLN493 4.9 24.2 1.0 CB A:ILE617 4.9 26.3 1.0 N A:SER616 5.0 33.7 1.0 C C:THR491 5.0 29.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Braf in Complex with Inhibitor Gne-0749


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 Braf in Complex with Inhibitor Gne-0749 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl802 b:36.4 occ:1.00 O B:HOH971 2.5 36.5 1.0 N B:SER616 3.5 40.7 1.0 N B:ILE617 3.6 32.0 1.0 N D:GLN493 3.6 36.5 1.0 CB D:GLN493 3.6 32.4 1.0 CZ3 B:TRP619 3.8 26.6 1.0 CA B:SER616 3.9 33.5 1.0 CG B:LEU618 4.0 32.2 1.0 C B:SER616 4.0 33.4 1.0 N B:LEU618 4.0 27.8 1.0 CD D:PRO492 4.0 32.7 1.0 CG1 B:ILE617 4.1 34.6 1.0 CA D:GLN493 4.2 36.0 1.0 CD1 B:LEU618 4.3 31.7 1.0 OG1 D:THR491 4.3 37.5 1.0 N D:PRO492 4.3 34.8 1.0 CB D:THR491 4.4 39.6 1.0 CB D:PRO492 4.4 32.1 1.0 C B:GLY615 4.4 45.5 1.0 CB B:LEU618 4.5 29.1 1.0 C D:PRO492 4.5 34.8 1.0 CE3 B:TRP619 4.5 27.5 1.0 CA B:ILE617 4.5 30.4 1.0 CG D:PRO492 4.6 33.5 1.0 O B:HOH967 4.6 38.6 1.0 CA D:PRO492 4.7 34.4 1.0 CA B:GLY615 4.7 48.2 1.0 C B:ILE617 4.8 31.6 1.0 CH2 B:TRP619 4.8 26.3 1.0 CG D:GLN493 4.8 35.2 1.0 CB B:ILE617 4.8 35.9 1.0 CA B:LEU618 4.9 28.8 1.0 O B:SER616 4.9 32.3 1.0

M.P.Huestis, D.Dela Cruz, A.G.Dipasquale, M.R.Durk, C.Eigenbrot, P.Gibbons, A.Gobbi, T.L.Hunsaker, H.La, D.H.Leung, W.Liu, S.Malek, M.Merchant, J.G.Moffat, C.S.Muli, C.J.Orr, B.T.Parr, F.Shanahan, C.J.Sneeringer, W.Wang, I.Yen, J.Yin, M.Siu, J.Rudolph. Targeting Kras Mutant Cancers Via Combination Treatment: Discovery of A 5-Fluoro-4-(3 H )-Quinazolinone Aryl Urea Pan-Raf Kinase Inhibitor. J.Med.Chem. V. 64 3940 2021.
ISSN: ISSN 0022-2623
PubMed: 33780623
DOI: 10.1021/ACS.JMEDCHEM.0C02085