Chlorine in PDB 5hu9: Crystal Structure of ABL1 in Complex with Chmfl-074

All present enzymatic activity of Crystal Structure of ABL1 in Complex with Chmfl-074:
2.7.10.2;

The structure of Crystal Structure of ABL1 in Complex with Chmfl-074, PDB code: 5hu9 was solved by L.L.Kong, C.H.Yun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.56 / 1.53
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	37.852, 108.435, 146.295, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 19.6

The structure of Crystal Structure of ABL1 in Complex with Chmfl-074 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Crystal Structure of ABL1 in Complex with Chmfl-074 (pdb code 5hu9). 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 Crystal Structure of ABL1 in Complex with Chmfl-074, PDB code: 5hu9:

Chlorine binding site 1 out of 1 in the Crystal Structure of ABL1 in Complex with Chmfl-074


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 ABL1 in Complex with Chmfl-074 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl615 b:56.7 occ:1.00 OD2 A:ASP276 2.5 52.8 1.0 N A:ASP276 3.1 52.2 1.0 N A:GLU275 3.2 44.3 1.0 C A:LYS274 3.4 43.8 1.0 CG A:ASP276 3.4 50.0 1.0 CB A:ASP276 3.6 53.0 1.0 CA A:LYS274 3.7 50.4 1.0 CB A:LYS274 3.9 48.7 1.0 CA A:ASP276 3.9 45.3 1.0 CA A:GLU275 4.0 45.7 1.0 C A:GLU275 4.0 50.6 1.0 O A:LYS274 4.1 45.5 1.0 CD A:GLU275 4.1 42.6 1.0 OE2 A:GLU275 4.2 40.0 1.0 CG A:LYS274 4.3 52.4 1.0 OE1 A:GLU275 4.3 38.1 1.0 CG A:GLU275 4.5 36.1 1.0 N A:THR277 4.5 46.6 1.0 OD1 A:ASP276 4.6 41.8 1.0 O A:HOH969 4.8 51.4 1.0 C A:ASP276 4.8 52.4 1.0 CB A:GLU275 4.8 43.3 1.0 OG1 A:THR277 4.8 51.7 1.0

F.Liu, B.Wang, Q.Wang, Z.Qi, C.Chen, L.L.Kong, J.Y.Chen, X.Liu, A.Wang, C.Hu, W.Wang, H.Wang, F.Wu, Y.Ruan, S.Qi, J.Liu, F.Zou, Z.Hu, W.Wang, L.Wang, S.Zhang, C.H.Yun, Z.Zhai, J.Liu, Q.Liu. Discovery and Characterization of A Novel Potent Type II Native and Mutant Bcr-Abl Inhibitor (Chmfl-074) For Chronic Myeloid Leukemia (Cml) Oncotarget V. 7 45562 2016.
ISSN: ESSN 1949-2553
PubMed: 27322145
DOI: 10.18632/ONCOTARGET.10037