Fluorine in PDB 7w7x: The Crystal Structure of Human ABL1 Kinase Domain in Complex with ABL1-A11

All present enzymatic activity of The Crystal Structure of Human ABL1 Kinase Domain in Complex with ABL1-A11:
2.7.10.2;

The structure of The Crystal Structure of Human ABL1 Kinase Domain in Complex with ABL1-A11, PDB code: 7w7x was solved by C.Zhu, Z.M.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.24 / 2.00
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.408, 104.878, 132.906, 90, 90, 90
R / Rfree (%)	16.8 / 19.5

The binding sites of Fluorine atom in the The Crystal Structure of Human ABL1 Kinase Domain in Complex with ABL1-A11 (pdb code 7w7x). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the The Crystal Structure of Human ABL1 Kinase Domain in Complex with ABL1-A11, PDB code: 7w7x:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the The Crystal Structure of Human ABL1 Kinase Domain in Complex with ABL1-A11


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Crystal Structure of Human ABL1 Kinase Domain in Complex with ABL1-A11 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:68.1 occ:1.00 FBE A:8DW601 0.0 68.1 1.0 SBD A:8DW601 1.5 58.4 1.0 OBC A:8DW601 2.5 53.5 1.0 OBF A:8DW601 2.5 68.3 1.0 OBG A:8DW601 2.5 56.3 1.0 CAV A:8DW601 3.1 29.3 1.0 CAW A:8DW601 3.2 38.2 1.0 CG2 A:THR315 3.2 21.8 1.0 O A:ILE313 3.6 30.4 1.0 CG2 A:ILE313 3.8 24.3 1.0 CB A:LYS271 3.8 26.3 1.0 OG1 A:THR315 3.9 25.1 1.0 N A:LYS271 4.1 25.9 1.0 CB A:THR315 4.2 22.2 1.0 C A:ILE313 4.4 28.5 1.0 CB A:ILE313 4.4 23.9 1.0 CAU A:8DW601 4.4 32.8 1.0 O A:HOH711 4.5 47.3 1.0 CAX A:8DW601 4.5 34.6 1.0 O A:ALA269 4.5 26.7 1.0 CA A:LYS271 4.6 23.1 1.0 N A:THR315 4.6 26.4 1.0 CAS A:8DW601 4.8 22.8 1.0 C A:VAL270 4.8 32.3 1.0 CE A:MET290 4.8 28.7 1.0 C A:ALA269 4.9 27.5 1.0 CAT A:8DW601 5.0 25.8 1.0 CD A:LYS271 5.0 35.8 1.0 CG A:LYS271 5.0 30.0 1.0

Fluorine binding site 2 out of 2 in the The Crystal Structure of Human ABL1 Kinase Domain in Complex with ABL1-A11


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Crystal Structure of Human ABL1 Kinase Domain in Complex with ABL1-A11 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:62.1 occ:1.00 FBE B:8DW601 0.0 62.1 1.0 SBD B:8DW601 1.5 54.6 1.0 OBF B:8DW601 2.5 51.7 1.0 OBG B:8DW601 2.5 57.9 1.0 OBC B:8DW601 2.5 47.8 1.0 CAW B:8DW601 2.8 45.7 1.0 CAV B:8DW601 3.1 39.6 1.0 CE B:MET290 3.6 43.8 1.0 CB B:PHE382 3.6 54.8 1.0 CAX B:8DW601 3.7 43.8 1.0 CG2 B:THR315 4.1 38.0 1.0 CAU B:8DW601 4.1 39.8 1.0 N B:PHE382 4.1 39.0 1.0 SD B:MET290 4.2 51.0 1.0 CA B:PHE382 4.4 52.8 1.0 CAY B:8DW601 4.6 44.2 1.0 OD1 B:ASP381 4.6 49.2 1.0 CG B:PHE382 4.7 62.2 1.0 CAZ B:8DW601 4.7 41.3 1.0 OG1 B:THR315 4.9 45.2 1.0 CG2 B:ILE313 4.9 43.8 1.0 CAS B:8DW601 4.9 35.2 1.0 N B:ASP381 5.0 32.4 1.0 CD2 B:PHE382 5.0 63.4 1.0

P.Chen, J.Sun, C.Zhu, G.Tang, W.Wang, M.Xu, M.Xiang, C.J.Zhang, Z.M.Zhang, L.Gao, S.Q.Yao. Cell-Active, Reversible, and Irreversible Covalent Inhibitors That Selectively Target the Catalytic Lysine of Bcr-Abl Kinase. Angew.Chem.Int.Ed.Engl. V. 61 03878 2022.
ISSN: ESSN 1521-3773
PubMed: 35438229
DOI: 10.1002/ANIE.202203878