Chlorine in PDB 7wcx: Crystal Structure of FGFR4(V550M) Kinase Domain with 7V

All present enzymatic activity of Crystal Structure of FGFR4(V550M) Kinase Domain with 7V:
2.7.10.1;

The structure of Crystal Structure of FGFR4(V550M) Kinase Domain with 7V, PDB code: 7wcx was solved by X.J.Chen, Q.M.Lin, 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)	42.97 / 2.18
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.964, 61.342, 60.813, 90, 98.06, 90
R / Rfree (%)	17 / 22.1

The structure of Crystal Structure of FGFR4(V550M) Kinase Domain with 7V also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of FGFR4(V550M) Kinase Domain with 7V (pdb code 7wcx). 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(V550M) Kinase Domain with 7V, PDB code: 7wcx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of FGFR4(V550M) Kinase Domain with 7V


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(V550M) Kinase Domain with 7V within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:30.4 occ:1.00 CL1 A:90F801 0.0 30.4 1.0 CAV A:90F801 1.7 21.5 1.0 CAW A:90F801 2.7 25.1 1.0 CAT A:90F801 2.8 26.7 1.0 OAJ A:90F801 2.8 20.9 1.0 CAS A:90F801 3.2 23.9 1.0 CAA A:90F801 3.4 21.1 1.0 OD2 A:ASP630 3.4 33.5 1.0 O A:HOH1030 3.6 32.5 1.0 CAU A:90F801 3.7 24.3 1.0 NH2 A:ARG616 3.9 35.6 1.0 CAF A:90F801 4.0 20.0 1.0 CG A:ASP630 4.0 28.7 1.0 NAX A:90F801 4.0 28.4 1.0 CAZ A:90F801 4.0 27.7 1.0 CAB A:90F801 4.1 18.0 1.0 CB A:ALA629 4.1 19.6 1.0 OD1 A:ASP630 4.1 27.6 1.0 CAY A:90F801 4.5 22.7 1.0 CD2 A:LEU619 4.6 21.4 1.0 CD1 A:LEU619 4.6 20.9 1.0 OD1 A:ASN617 4.8 18.0 1.0 CZ A:ARG616 4.8 29.9 1.0 NH1 A:ARG616 4.8 50.3 1.0 CAE A:90F801 5.0 20.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of FGFR4(V550M) Kinase Domain with 7V


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(V550M) Kinase Domain with 7V within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:34.6 occ:1.00 CL2 A:90F801 0.0 34.6 1.0 CAZ A:90F801 1.7 27.7 1.0 CAY A:90F801 2.7 22.7 1.0 CAT A:90F801 2.7 26.7 1.0 CAS A:90F801 2.9 23.9 1.0 O A:LEU473 3.1 34.1 1.0 CAU A:90F801 3.4 24.3 1.0 CAN A:90F801 3.4 26.1 1.0 C A:LEU473 3.5 39.5 1.0 CBL A:90F801 3.8 52.4 1.0 CB A:LEU473 3.9 31.6 1.0 CAM A:90F801 4.0 23.8 1.0 N A:GLY474 4.0 32.5 1.0 FBG A:90F801 4.0 25.4 1.0 NAX A:90F801 4.0 28.4 1.0 CAV A:90F801 4.0 21.5 1.0 CA A:GLY474 4.1 31.6 1.0 O A:HOH1087 4.2 43.7 1.0 CAO A:90F801 4.2 32.9 1.0 OAJ A:90F801 4.2 20.9 1.0 CA A:LEU473 4.3 41.4 1.0 NBF A:90F801 4.4 36.0 1.0 CAF A:90F801 4.4 20.0 1.0 CAW A:90F801 4.5 25.1 1.0 CAA A:90F801 4.7 21.1 1.0 O A:HOH1066 4.8 32.6 1.0

M.Shao, X.Chen, F.Yang, X.Song, Y.Zhou, Q.Lin, Y.Fu, R.Ortega, X.Lin, Z.Tu, A.V.Patterson, J.B.Smaill, Y.Chen, X.Lu. Design, Synthesis, and Biological Evaluation of Aminoindazole Derivatives As Highly Selective Covalent Inhibitors of Wild-Type and Gatekeeper Mutant FGFR4. J.Med.Chem. V. 65 5113 2022.
ISSN: ISSN 0022-2623
PubMed: 35271262
DOI: 10.1021/ACS.JMEDCHEM.2C00096