Chlorine in PDB 7ybo: Crystal Structure of FGFR4 Kinase Domain with 10Z

All present enzymatic activity of Crystal Structure of FGFR4 Kinase Domain with 10Z:
2.7.10.1;

The structure of Crystal Structure of FGFR4 Kinase Domain with 10Z, PDB code: 7ybo was solved by X.J.Chen, Q.M.Lin, Y.H.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.47 / 2.31
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	40.075, 60.44, 59.899, 90, 94.93, 90
R / Rfree (%)	20.7 / 25.4

The structure of Crystal Structure of FGFR4 Kinase Domain with 10Z also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of FGFR4 Kinase Domain with 10Z (pdb code 7ybo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of FGFR4 Kinase Domain with 10Z, PDB code: 7ybo:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of FGFR4 Kinase Domain with 10Z


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 FGFR4 Kinase Domain with 10Z within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:50.1 occ:1.00 CLBL A:IH7801 0.0 50.1 1.0 CBG A:IH7801 1.7 41.6 1.0 CBH A:IH7801 2.7 38.4 1.0 CBE A:IH7801 2.7 41.6 1.0 CBD A:IH7801 2.9 42.1 1.0 O A:LEU473 3.3 46.9 1.0 OAL A:IH7801 3.3 35.5 1.0 C A:LEU473 3.3 45.6 1.0 N A:GLY474 3.5 44.6 1.0 O A:HOH918 3.6 42.5 1.0 CB A:LEU473 3.6 40.5 1.0 CA A:GLY474 3.6 48.7 1.0 CAP A:IH7801 3.7 36.9 1.0 CBF A:IH7801 3.7 43.4 1.0 NBI A:IH7801 4.0 37.9 1.0 CBK A:IH7801 4.0 40.0 1.0 CA A:LEU473 4.1 43.5 1.0 OAU A:IH7801 4.1 39.9 1.0 CAK A:IH7801 4.1 34.8 1.0 CAQ A:IH7801 4.3 37.8 1.0 CBJ A:IH7801 4.5 37.9 1.0 CAO A:IH7801 4.7 34.5 1.0 C A:GLY474 4.7 49.6 1.0 NAM A:IH7801 4.8 36.2 1.0 CG A:LEU473 4.9 38.0 1.0 CAI A:IH7801 4.9 37.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of FGFR4 Kinase Domain with 10Z


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of FGFR4 Kinase Domain with 10Z within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:43.9 occ:1.00 CLBM A:IH7801 0.0 43.9 1.0 CBK A:IH7801 1.7 40.0 1.0 CBJ A:IH7801 2.7 37.9 1.0 CBE A:IH7801 2.7 41.6 1.0 OAU A:IH7801 2.9 39.9 1.0 CBD A:IH7801 3.1 42.1 1.0 CBF A:IH7801 3.4 43.4 1.0 OD2 A:ASP630 3.5 39.5 1.0 NH1 A:ARG616 3.7 44.5 1.0 CAQ A:IH7801 3.9 37.8 1.0 NBI A:IH7801 4.0 37.9 1.0 CBG A:IH7801 4.0 41.6 1.0 CB A:ALA629 4.1 33.6 1.0 CD2 A:LEU619 4.3 35.1 1.0 CBO A:IH7801 4.3 36.8 1.0 CG A:ASP630 4.3 37.7 1.0 CD1 A:LEU619 4.5 32.0 1.0 OD1 A:ASN617 4.5 32.8 1.0 CAR A:IH7801 4.5 37.4 1.0 CBH A:IH7801 4.5 38.4 1.0 NBP A:IH7801 4.5 38.8 1.0 CZ A:ARG616 4.5 49.0 1.0 NH2 A:ARG616 4.7 54.6 1.0 CG A:LEU619 4.7 32.8 1.0 O A:ARG616 4.7 35.3 1.0 OD1 A:ASP630 4.8 42.0 1.0 CAP A:IH7801 4.8 36.9 1.0

F.Yang, X.Chen, X.Song, R.Ortega, X.Lin, W.Deng, J.Guo, Z.Tu, A.V.Patterson, J.B.Smaill, Y.Chen, X.Lu. Design, Synthesis, and Biological Evaluation of 5-Formyl-Pyrrolo[3,2- B ]Pyridine-3-Carboxamides As New Selective, Potent, and Reversible-Covalent FGFR4 Inhibitors. J.Med.Chem. V. 65 14809 2022.
ISSN: ISSN 0022-2623
PubMed: 36278929
DOI: 10.1021/ACS.JMEDCHEM.2C01319