Chlorine in PDB 6gcw: Focal Adhesion Kinase Catalytic Domain in Complex with Irreversible Inhibitor

All present enzymatic activity of Focal Adhesion Kinase Catalytic Domain in Complex with Irreversible Inhibitor:
2.7.10.2;

The structure of Focal Adhesion Kinase Catalytic Domain in Complex with Irreversible Inhibitor, PDB code: 6gcw was solved by E.Yen-Pon, B.Li, M.Acebron-Garcia-De-Eulate, C.Tomkiewicz-Raulet, J.Dawson, D.Lietha, M.C.Frame, X.Coumoul, C.Garbay, M.Etheve-Quelquejeu, H.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.91 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.916, 119.798, 52.810, 90.00, 90.56, 90.00
R / Rfree (%)	21.7 / 27.4

The binding sites of Chlorine atom in the Focal Adhesion Kinase Catalytic Domain in Complex with Irreversible Inhibitor (pdb code 6gcw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Focal Adhesion Kinase Catalytic Domain in Complex with Irreversible Inhibitor, PDB code: 6gcw:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Focal Adhesion Kinase Catalytic Domain in Complex with Irreversible Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Focal Adhesion Kinase Catalytic Domain in Complex with Irreversible Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:29.0 occ:1.00 CL5 A:EUQ701 0.0 29.0 1.0 C5 A:EUQ701 1.7 19.5 1.0 C6 A:EUQ701 2.6 24.6 1.0 C4 A:EUQ701 2.7 23.1 1.0 NBC A:EUQ701 2.9 24.2 1.0 CE A:MET499 3.6 36.9 1.0 OAD A:EUQ701 3.7 30.0 1.0 CD1 A:LEU553 3.8 23.9 1.0 N3 A:EUQ701 3.9 23.3 1.0 N1 A:EUQ701 3.9 24.5 1.0 CG1 A:VAL484 4.0 26.6 0.7 CB A:ALA452 4.0 23.4 1.0 CB A:MET499 4.1 24.5 1.0 CG A:MET499 4.1 36.5 1.0 CBK A:EUQ701 4.2 24.9 1.0 C2 A:EUQ701 4.4 21.8 1.0 CBE A:EUQ701 4.5 31.5 1.0 O A:GLU500 4.5 29.5 1.0 CE A:LYS454 4.5 45.5 1.0 O A:HOH854 4.7 45.2 1.0 CG2 A:VAL484 4.7 28.0 0.3 SD A:MET499 4.8 46.7 1.0 CB A:VAL484 4.9 27.6 0.3 CB A:VAL484 4.9 28.1 0.7 CBL A:EUQ701 4.9 29.1 1.0 NZ A:LYS454 5.0 48.9 1.0 CG1 A:VAL484 5.0 25.7 0.3 CG2 A:VAL484 5.0 25.6 0.7

Chlorine binding site 2 out of 2 in the Focal Adhesion Kinase Catalytic Domain in Complex with Irreversible Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Focal Adhesion Kinase Catalytic Domain in Complex with Irreversible Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl701 b:23.3 occ:1.00 CL5 B:EUQ701 0.0 23.3 1.0 C5 B:EUQ701 1.7 20.5 1.0 C6 B:EUQ701 2.7 18.8 1.0 C4 B:EUQ701 2.7 20.5 1.0 NBC B:EUQ701 2.9 19.6 1.0 CG B:MET499 3.6 29.1 1.0 CB B:MET499 3.7 20.4 1.0 OAD B:EUQ701 3.7 19.2 1.0 N3 B:EUQ701 3.9 21.7 1.0 CG2 B:VAL484 3.9 22.3 1.0 N1 B:EUQ701 4.0 21.3 1.0 CD1 B:LEU553 4.0 20.9 1.0 CB B:ASP564 4.1 19.5 1.0 N B:ASP564 4.2 21.6 1.0 O B:GLU500 4.2 24.3 1.0 CG1 B:VAL484 4.3 23.5 1.0 CBK B:EUQ701 4.3 18.8 1.0 CB B:VAL484 4.3 22.1 1.0 SD B:MET499 4.3 43.2 1.0 CB B:ALA452 4.4 21.7 1.0 C2 B:EUQ701 4.4 17.6 1.0 CA B:ASP564 4.7 23.3 1.0 CD1 B:LEU567 4.7 20.0 1.0 CBE B:EUQ701 4.7 14.0 1.0 CBL B:EUQ701 5.0 20.0 1.0

E.Yen-Pon, B.Li, M.Acebron-Garcia-De-Eulate, C.Tomkiewicz-Raulet, J.Dawson, D.Lietha, M.C.Frame, X.Coumoul, C.Garbay, M.Etheve-Quelquejeu, H.Chen. Structure-Based Design, Synthesis, and Characterization of the First Irreversible Inhibitor of Focal Adhesion Kinase. Acs Chem.Biol. V. 13 2067 2018.
ISSN: ESSN 1554-8937
PubMed: 29897729
DOI: 10.1021/ACSCHEMBIO.8B00250