Chlorine in PDB 4h58: Braf in Complex with Compound 3

All present enzymatic activity of Braf in Complex with Compound 3:
2.7.11.1;

The structure of Braf in Complex with Compound 3, PDB code: 4h58 was solved by M.Vasbinder, B.Aquila, M.Augustin, T.Chueng, D.Cook, L.Drew, B.Fauber, S.Glossop, R.Godin, M.Grondine, E.Hennessy, J.Johannes, S.Lee, P.Lyne, M.Moertl, C.Omer, S.Palakurthi, T.Pontz, J.Read, L.Sha, M.Shen, S.Steinbacher, H.Wang, A.Wu, M.Ye, B.Bagal, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.25 / 3.10
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	204.740, 204.740, 152.950, 90.00, 90.00, 90.00
R / Rfree (%)	22.2 / 27.2

The binding sites of Chlorine atom in the Braf in Complex with Compound 3 (pdb code 4h58). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Braf in Complex with Compound 3, PDB code: 4h58:

Chlorine binding site 1 out of 1 in the Braf in Complex with Compound 3


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 Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl801 b:72.0 occ:1.00 CD2 C:HIS573 4.1 68.2 1.0 NE2 C:HIS573 4.3 68.2 1.0 CA C:GLY592 4.5 79.4 1.0 CD1 C:LEU566 4.6 68.7 1.0 CG1 C:VAL503 4.6 76.4 1.0 C C:GLY592 4.6 80.7 1.0 N C:ASP593 4.8 82.6 1.0 CG C:HIS573 4.9 68.2 1.0

M.M.Vasbinder, B.Aquila, M.Augustin, H.Chen, T.Cheung, D.Cook, L.Drew, B.P.Fauber, S.Glossop, M.Grondine, E.Hennessy, J.Johannes, S.Lee, P.Lyne, M.Mortl, C.Omer, S.Palakurthi, T.Pontz, J.Read, L.Sha, M.Shen, S.Steinbacher, H.Wang, A.Wu, M.Ye. Discovery and Optimization of A Novel Series of Potent Mutant B-Raf(V600E) Selective Kinase Inhibitors. J.Med.Chem. V. 56 1996 2013.
ISSN: ISSN 0022-2623
PubMed: 23398453
DOI: 10.1021/JM301658D