Chlorine in PDB 8kh6: Crystal Structure of FGFR4 Kinase Domain with 8R

All present enzymatic activity of Crystal Structure of FGFR4 Kinase Domain with 8R:
2.7.10.1;

The structure of Crystal Structure of FGFR4 Kinase Domain with 8R, PDB code: 8kh6 was solved by Q.M.Lin, X.J.Chen, Y.H.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.27 / 1.62
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.78, 61.18, 60.72, 90, 97.76, 90
R / Rfree (%)	20.4 / 22.8

The structure of Crystal Structure of FGFR4 Kinase Domain with 8R 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 8R (pdb code 8kh6). 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 8R, PDB code: 8kh6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of FGFR4 Kinase Domain with 8R


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 8R within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl802 b:72.0 occ:1.00 CLBE A:VVI802 0.0 72.0 1.0 CBD A:VVI802 1.7 58.0 1.0 CBC A:VVI802 2.7 53.3 1.0 CAX A:VVI802 2.8 58.8 1.0 OAV A:VVI802 2.9 50.1 1.0 CAW A:VVI802 3.1 60.1 1.0 OD2 A:ASP630 3.4 46.2 1.0 CAY A:VVI802 3.4 55.3 1.0 CG A:ASP630 3.9 42.3 1.0 CAR A:VVI802 4.0 52.8 1.0 NBB A:VVI802 4.0 51.5 1.0 CAZ A:VVI802 4.0 57.5 1.0 CB A:ALA629 4.1 31.8 1.0 OD1 A:ASP630 4.1 43.5 1.0 CBG A:VVI802 4.2 46.4 1.0 CD2 A:LEU619 4.3 34.7 1.0 NBH A:VVI802 4.4 44.0 1.0 NH2 A:ARG616 4.4 51.2 1.0 CD1 A:LEU619 4.5 42.2 1.0 CAS A:VVI802 4.5 41.6 1.0 CBA A:VVI802 4.5 54.2 1.0 OD1 A:ASN617 4.7 33.1 1.0 CG A:LEU619 4.8 36.2 1.0 CB A:ASP630 4.9 36.0 1.0 CAQ A:VVI802 4.9 45.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of FGFR4 Kinase Domain with 8R


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 8R within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl802 b:78.7 occ:1.00 CLBF A:VVI802 0.0 78.7 1.0 CAZ A:VVI802 1.7 57.5 1.0 CBA A:VVI802 2.7 54.2 1.0 CAX A:VVI802 2.7 58.8 1.0 CAW A:VVI802 2.9 60.1 1.0 O A:LEU473 2.9 51.1 1.0 OAO A:VVI802 3.3 45.4 1.0 C A:LEU473 3.6 51.9 1.0 CAY A:VVI802 3.6 55.3 1.0 CAQ A:VVI802 3.8 45.2 1.0 CB A:LEU473 3.9 43.6 1.0 NBB A:VVI802 4.0 51.5 1.0 CBD A:VVI802 4.0 58.0 1.0 OAV A:VVI802 4.2 50.1 1.0 CAL A:VVI802 4.2 45.2 1.0 CA A:LEU473 4.3 41.2 1.0 N A:GLY474 4.3 48.1 1.0 CAR A:VVI802 4.4 52.8 1.0 CA A:GLY474 4.5 43.7 1.0 CBC A:VVI802 4.5 53.3 1.0 CAP A:VVI802 4.8 42.0 1.0 NAN A:VVI802 4.9 44.5 1.0 CG A:LEU473 5.0 40.2 1.0 NAJ A:VVI802 5.0 44.3 1.0

F.Yang, Q.Lin, X.Song, H.Huang, X.Chen, J.Tan, Y.Li, Y.Zhou, Z.Tu, H.Du, Z.M.Zhang, R.Ortega, X.Lin, A.V.Patterson, J.B.Smaill, Y.Chen, X.Lu. Discovery of 6-Formylpyridyl Urea Derivatives As Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity. J.Med.Chem. V. 67 2667 2024.
ISSN: ISSN 0022-2623
PubMed: 38348819
DOI: 10.1021/ACS.JMEDCHEM.3C01810