Chlorine in PDB 6hd4: ABL1 in Complex with Compound 7 and Imatinib (Sti-571)

All present enzymatic activity of ABL1 in Complex with Compound 7 and Imatinib (Sti-571):
2.7.10.2;

The structure of ABL1 in Complex with Compound 7 and Imatinib (Sti-571), PDB code: 6hd4 was solved by S.W.Cowan-Jacob, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.40 / 2.03
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	42.160, 65.025, 66.086, 73.00, 80.52, 84.88
R / Rfree (%)	18.1 / 22.3

The structure of ABL1 in Complex with Compound 7 and Imatinib (Sti-571) also contains other interesting chemical elements:

Fluorine

(F)

12 atoms

The binding sites of Chlorine atom in the ABL1 in Complex with Compound 7 and Imatinib (Sti-571) (pdb code 6hd4). 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 ABL1 in Complex with Compound 7 and Imatinib (Sti-571), PDB code: 6hd4:

Chlorine binding site 1 out of 1 in the ABL1 in Complex with Compound 7 and Imatinib (Sti-571)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of ABL1 in Complex with Compound 7 and Imatinib (Sti-571) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:37.7 occ:1.00 O A:HOH900 2.9 50.0 1.0 O A:HOH938 2.9 36.5 1.0 O A:HOH931 3.2 39.6 1.0 N A:ILE379 3.3 21.6 1.0 C50 A:STI604 3.7 26.5 1.0 CA A:PHE378 3.8 21.0 1.0 O A:ILE379 3.9 25.0 1.0 CD2 A:PHE378 3.9 28.6 1.0 CG1 A:ILE379 4.0 23.8 0.3 C A:PHE378 4.0 25.2 1.0 CB A:ILE379 4.2 23.3 0.7 CA A:ILE379 4.2 20.8 0.7 CB A:PHE378 4.2 22.7 1.0 C54 A:STI604 4.2 24.1 1.0 CA A:ILE379 4.3 21.0 0.3 CG1 A:ILE379 4.4 24.1 0.7 N51 A:STI604 4.4 24.8 1.0 O A:ASN377 4.5 23.5 1.0 CG A:PHE378 4.5 25.2 1.0 C A:ILE379 4.5 25.1 1.0 CB A:ILE379 4.6 23.7 0.3 O A:HOH925 4.6 58.2 1.0 C49 A:STI604 4.6 28.2 1.0 CD1 A:ILE379 4.8 30.6 0.7 CE2 A:PHE378 4.8 33.0 1.0 O A:HOH862 4.8 54.5 1.0

J.Schoepfer, W.Jahnke, G.Berellini, S.Buonamici, S.Cotesta, S.W.Cowan-Jacob, S.Dodd, P.Drueckes, D.Fabbro, T.Gabriel, J.M.Groell, R.M.Grotzfeld, A.Q.Hassan, C.Henry, V.Iyer, D.Jones, F.Lombardo, A.Loo, P.W.Manley, X.Pelle, G.Rummel, B.Salem, M.Warmuth, A.A.Wylie, T.Zoller, A.L.Marzinzik, P.Furet. Discovery of Asciminib (ABL001), An Allosteric Inhibitor of the Tyrosine Kinase Activity of Bcr-ABL1. J. Med. Chem. V. 61 8120 2018.
ISSN: ISSN 1520-4804
PubMed: 30137981
DOI: 10.1021/ACS.JMEDCHEM.8B01040