Chlorine in PDB 7dtz: FGFR4 Complex with A Covalent Inhibitor

All present enzymatic activity of FGFR4 Complex with A Covalent Inhibitor:
2.7.10.1;

The structure of FGFR4 Complex with A Covalent Inhibitor, PDB code: 7dtz was solved by X.J.Chen, S.Y.Dai, Y.H.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.91 / 2.01
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.182, 61.434, 60.504, 90, 97.65, 90
R / Rfree (%)	16.5 / 19.8

The structure of FGFR4 Complex with A Covalent Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the FGFR4 Complex with A Covalent Inhibitor (pdb code 7dtz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the FGFR4 Complex with A Covalent Inhibitor, PDB code: 7dtz:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the FGFR4 Complex with A Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of FGFR4 Complex with A Covalent Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:19.3 occ:1.00 CL1 A:HHL801 0.0 19.3 1.0 CAC A:HHL801 1.7 16.4 1.0 CAD A:HHL801 2.7 15.3 1.0 CAB A:HHL801 2.7 15.9 1.0 OAG A:HHL801 2.8 16.8 1.0 CAM A:HHL801 3.0 15.2 1.0 CB A:LYS503 3.5 16.5 1.0 CG1 A:VAL481 3.5 19.3 1.0 OAN A:HHL801 3.6 17.0 1.0 N A:LYS503 3.7 18.7 1.0 CG2 A:VAL481 3.8 20.5 1.0 CG2 A:VAL550 3.9 12.2 1.0 CAE A:HHL801 4.0 14.6 1.0 CA A:LYS503 4.0 14.9 1.0 CAA A:HHL801 4.0 15.6 1.0 C A:VAL502 4.1 18.3 1.0 CB A:VAL481 4.2 19.0 1.0 CAK A:HHL801 4.3 15.8 1.0 CB A:ALA501 4.3 15.4 1.0 CE A:LYS503 4.4 25.0 1.0 C A:ALA501 4.5 15.8 1.0 O A:ALA501 4.5 16.1 1.0 CAF A:HHL801 4.5 15.4 1.0 O A:VAL502 4.5 19.1 1.0 N A:VAL502 4.5 16.1 1.0 CG A:LYS503 4.6 19.6 1.0 O A:HOH1087 4.7 30.8 1.0 CA A:VAL502 4.7 16.7 1.0 O A:VAL548 4.8 13.3 1.0 CD A:LYS503 4.8 21.9 1.0 CAO A:HHL801 4.9 16.9 1.0 CG1 A:VAL550 4.9 14.9 1.0 CA A:VAL481 5.0 19.2 1.0

Chlorine binding site 2 out of 2 in the FGFR4 Complex with A Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of FGFR4 Complex with A Covalent Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:17.5 occ:1.00 CL2 A:HHL801 0.0 17.5 1.0 CAA A:HHL801 1.7 15.6 1.0 CAF A:HHL801 2.7 15.4 1.0 CAB A:HHL801 2.7 15.9 1.0 OAH A:HHL801 2.8 16.9 1.0 CAM A:HHL801 3.0 15.2 1.0 CB A:ALA629 3.3 17.9 1.0 OAN A:HHL801 3.4 17.0 1.0 CD1 A:LEU619 3.6 13.9 1.0 OD1 A:ASP630 3.7 20.0 1.0 CAO A:HHL801 3.8 16.9 1.0 CG1 A:ILE534 3.9 14.2 1.0 CAC A:HHL801 4.0 16.4 1.0 CAE A:HHL801 4.0 14.6 1.0 CG2 A:ILE534 4.0 15.8 1.0 CA A:ALA629 4.0 13.5 1.0 CAL A:HHL801 4.2 16.3 1.0 N A:ASP630 4.2 13.8 1.0 CAP A:HHL801 4.2 16.4 1.0 CB A:ILE534 4.2 13.7 1.0 O A:HOH1195 4.3 27.6 1.0 O A:HOH1087 4.4 30.8 1.0 CAT A:HHL801 4.5 16.6 1.0 CAD A:HHL801 4.5 15.3 1.0 CG A:ASP630 4.5 20.9 1.0 CG A:LEU619 4.6 13.5 1.0 CD1 A:ILE534 4.6 14.4 1.0 C A:ALA629 4.6 15.3 1.0 O A:HOH1081 4.9 32.1 1.0 OD2 A:ASP630 5.0 20.9 1.0

W.Deng, X.J.Chen, K.Jiang, X.Song, M.Huang, T.C.Tu, Z.Zhang, X.Lin, R.Ortega, A.V.Patterson, J.Smaill, K.Ding, , S.Chen, Y.Chen, X.Lu. Investigation of Covalent Warheads in the Design OF2-Aminopyrimidine-Based FGFR4 Inhibitors Acs Med.Chem.Lett. 2021.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.1C00052