Chlorine in PDB 2xyn: Human ABL2 in Complex with Aurora Kinase Inhibitor Vx-680

All present enzymatic activity of Human ABL2 in Complex with Aurora Kinase Inhibitor Vx-680:
2.7.10.2;

The structure of Human ABL2 in Complex with Aurora Kinase Inhibitor Vx-680, PDB code: 2xyn was solved by E.Salah, E.Ugochukwu, J.M.Elkins, A.J.Barr, B.Shrestha, P.Savitsky, P.Mahajan, J.R.C.Muniz, W.W.Yue, A.Chaikuad, F.Von Delft, C.Bountra, C.H.Arrowsmith, J.Weigelt, A.Edwards, S.Knapp, Structural Genomicsconsortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	147.66 / 2.81
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	170.500, 170.500, 100.651, 90.00, 90.00, 120.00
R / Rfree (%)	24.6 / 28.4

The structure of Human ABL2 in Complex with Aurora Kinase Inhibitor Vx-680 also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Human ABL2 in Complex with Aurora Kinase Inhibitor Vx-680 (pdb code 2xyn). 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 Human ABL2 in Complex with Aurora Kinase Inhibitor Vx-680, PDB code: 2xyn:

Chlorine binding site 1 out of 1 in the Human ABL2 in Complex with Aurora Kinase Inhibitor Vx-680


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human ABL2 in Complex with Aurora Kinase Inhibitor Vx-680 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl548 b:0.4 occ:1.00 N A:GLY297 3.0 0.2 1.0 N A:GLN298 3.1 0.6 1.0 O A:GLY300 3.1 0.6 1.0 CA A:GLY297 3.1 0.8 1.0 C A:GLY297 3.2 0.2 1.0 N A:TYR299 3.2 95.9 1.0 O A:LEU294 3.4 98.0 1.0 CA A:GLY295 3.6 97.3 1.0 C A:GLY295 3.7 0.8 1.0 N A:GLY300 3.9 0.8 1.0 O A:GLY295 4.0 0.2 1.0 O A:GLY297 4.0 0.7 1.0 CA A:TYR299 4.0 93.2 1.0 N A:GLY296 4.1 0.3 1.0 CA A:GLN298 4.1 99.4 1.0 C A:LEU294 4.1 98.9 1.0 C A:GLN298 4.1 96.1 1.0 CB A:TYR299 4.2 89.5 1.0 C A:GLY296 4.2 0.3 1.0 C A:GLY300 4.2 0.7 1.0 N A:GLY295 4.2 99.1 1.0 C A:TYR299 4.3 96.2 1.0 CG2 A:VAL302 4.4 94.9 1.0 CD2 A:TYR299 4.7 83.5 1.0 CA A:GLY300 4.7 0.4 1.0 CA A:GLY296 4.7 0.2 1.0 N A:VAL302 4.8 0.6 1.0 CG A:TYR299 4.9 85.2 1.0 CB A:VAL302 5.0 96.1 1.0

E.Salah, E.Ugochukwu, A.J.Barr, F.Von Delft, S.Knapp, J.M.Elkins. Crystal Structures of Abl-Related Gene (ABL2) in Complex with Imatinib, Tozasertib (Vx-680), and A Type I Inhibitor of the Triazole Carbothioamide Class. J.Med.Chem. V. 54 2359 2011.
ISSN: ISSN 0022-2623
PubMed: 21417343
DOI: 10.1021/JM101506N