Chlorine in PDB 5vee: PAK4 Kinase Domain in Complex with FRAX486

All present enzymatic activity of PAK4 Kinase Domain in Complex with FRAX486:
2.7.11.1;

The structure of PAK4 Kinase Domain in Complex with FRAX486, PDB code: 5vee was solved by E.Y.Zhang, B.H.Ha, T.J.Boggon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.50
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	62.955, 62.955, 183.509, 90.00, 90.00, 90.00
R / Rfree (%)	22.8 / 27.6

The structure of PAK4 Kinase Domain in Complex with FRAX486 also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the PAK4 Kinase Domain in Complex with FRAX486 (pdb code 5vee). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the PAK4 Kinase Domain in Complex with FRAX486, PDB code: 5vee:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the PAK4 Kinase Domain in Complex with FRAX486


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of PAK4 Kinase Domain in Complex with FRAX486 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:0.9 occ:1.00 CLAA A:981601 0.0 0.9 1.0 CAB A:981601 1.8 90.9 1.0 CAC A:981601 2.6 0.5 1.0 CAJ A:981601 2.8 0.9 1.0 CD A:LYS350 3.7 0.6 1.0 CG A:GLU366 3.7 0.5 1.0 CD A:GLU366 3.8 0.2 1.0 CG1 A:VAL393 3.9 95.8 1.0 CAD A:981601 4.0 98.0 1.0 CB A:VAL393 4.0 92.4 1.0 OE2 A:GLU366 4.1 0.1 1.0 CAK A:981601 4.1 0.0 1.0 OE1 A:GLU366 4.1 0.9 1.0 SD A:MET395 4.1 0.1 1.0 CB A:LYS350 4.3 0.4 1.0 CG2 A:VAL393 4.3 96.8 1.0 CB A:GLU366 4.4 0.5 1.0 CAL A:981601 4.5 89.7 1.0 CG A:LYS350 4.5 0.1 1.0 CE A:LYS350 4.6 0.9 1.0 CE A:MET352 4.7 96.7 1.0 CE A:MET381 4.9 0.2 1.0 CG A:MET395 4.9 0.3 1.0

Chlorine binding site 2 out of 2 in the PAK4 Kinase Domain in Complex with FRAX486


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of PAK4 Kinase Domain in Complex with FRAX486 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:0.6 occ:1.00 CLAE A:981601 0.0 0.6 1.0 CAD A:981601 1.8 98.0 1.0 CAC A:981601 2.6 0.5 1.0 CAL A:981601 2.9 89.7 1.0 CAM A:981601 3.2 79.3 1.0 CAN A:981601 3.4 65.6 1.0 CB A:ALA348 3.4 77.0 1.0 C A:ALA348 3.5 78.0 1.0 N A:LYS350 3.6 84.7 1.0 N A:VAL349 3.6 75.2 1.0 O A:ALA348 3.7 78.8 1.0 CG A:MET395 3.7 0.3 1.0 CB A:MET395 3.7 83.7 1.0 C A:VAL349 3.9 81.6 1.0 CAB A:981601 3.9 90.9 1.0 O A:VAL393 4.0 95.3 1.0 CA A:VAL349 4.0 79.2 1.0 CB A:LYS350 4.0 0.4 1.0 CA A:ALA348 4.1 80.6 1.0 CAK A:981601 4.1 0.0 1.0 CAX A:981601 4.3 88.4 1.0 SD A:MET395 4.3 0.1 1.0 CA A:LYS350 4.3 91.3 1.0 N A:MET395 4.4 81.5 1.0 CG1 A:VAL335 4.4 100.0 1.0 CAO A:981601 4.4 68.9 1.0 CAJ A:981601 4.5 0.9 1.0 CA A:MET395 4.6 81.1 1.0 O A:VAL349 4.7 95.0 1.0 OBG A:981601 4.8 0.1 1.0

E.Y.Zhang, B.H.Ha, T.J.Boggon. PAK4 Crystal Structures Suggest Unusual Kinase Conformational Movements. Biochim. Biophys. Acta V.1866 356 2018.
ISSN: ISSN 0006-3002
PubMed: 28993291
DOI: 10.1016/J.BBAPAP.2017.10.004