Chlorine in PDB 4e26: Braf in Complex with An Organic Inhibitor 7898734

All present enzymatic activity of Braf in Complex with An Organic Inhibitor 7898734:
2.7.11.1;

The structure of Braf in Complex with An Organic Inhibitor 7898734, PDB code: 4e26 was solved by J.Qin, P.Xie, C.Ventocilla, G.Zhou, A.Vultur, Q.Chen, M.Herlyn, J.Winkler, R.Marmorstein, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.55
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	94.277, 94.277, 163.472, 90.00, 90.00, 90.00
R / Rfree (%)	22 / 26.2

The binding sites of Chlorine atom in the Braf in Complex with An Organic Inhibitor 7898734 (pdb code 4e26). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Braf in Complex with An Organic Inhibitor 7898734, PDB code: 4e26:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Braf in Complex with An Organic Inhibitor 7898734


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Braf in Complex with An Organic Inhibitor 7898734 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:0.7 occ:1.00 CLAY A:734801 0.0 0.7 1.0 CAE A:734801 1.8 0.0 1.0 CAD A:734801 2.8 0.8 1.0 CAG A:734801 2.8 0.8 1.0 CAH A:734801 3.1 0.4 1.0 CD2 A:LEU514 3.9 30.8 1.0 CZ A:PHE583 4.0 50.6 1.0 CE2 A:PHE583 4.0 49.8 1.0 CAC A:734801 4.1 0.4 1.0 CAL A:734801 4.2 0.2 1.0 N A:ASP594 4.4 32.2 1.0 CAI A:734801 4.6 0.2 1.0 CAB A:734801 4.7 0.6 1.0 CA A:ASP594 4.9 34.5 1.0

Chlorine binding site 2 out of 2 in the Braf in Complex with An Organic Inhibitor 7898734


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Braf in Complex with An Organic Inhibitor 7898734 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl801 b:0.1 occ:1.00 CLAY B:734801 0.0 0.1 1.0 CAE B:734801 1.8 0.1 1.0 CAG B:734801 2.8 0.0 1.0 CAD B:734801 2.8 0.6 1.0 CAH B:734801 3.0 0.1 1.0 CG1 B:VAL471 4.0 37.2 1.0 CAC B:734801 4.1 0.7 1.0 CAL B:734801 4.1 0.4 1.0 CG2 B:VAL471 4.3 35.7 1.0 CAI B:734801 4.4 0.3 1.0 CAB B:734801 4.6 0.6 1.0 CZ B:PHE583 4.6 45.6 1.0 CB B:VAL471 4.7 38.4 1.0 CB B:ALA481 5.0 27.3 1.0

J.Qin, P.Xie, C.Ventocilla, G.Zhou, A.Vultur, Q.Chen, Q.Liu, M.Herlyn, J.Winkler, R.Marmorstein. Identification of A Novel Family of Braf(V600E) Inhibitors. J.Med.Chem. V. 55 5220 2012.
ISSN: ISSN 0022-2623
PubMed: 22537109
DOI: 10.1021/JM3004416