Chlorine in PDB 6hkq: Human GPX4 in Complex with Covalent Inhibitor ML162 (S Enantiomer)

All present enzymatic activity of Human GPX4 in Complex with Covalent Inhibitor ML162 (S Enantiomer):
1.11.1.12;

The structure of Human GPX4 in Complex with Covalent Inhibitor ML162 (S Enantiomer), PDB code: 6hkq was solved by R.C.Hillig, D.Moosmayer, A.Hilpmann, L.Hoffmann, L.Schnirch, J.K.Eaton, V.Badock, S.Gradl, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.81 / 1.54
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.734, 57.249, 81.311, 90.00, 90.00, 90.00
R / Rfree (%)	15 / 18.4

The binding sites of Chlorine atom in the Human GPX4 in Complex with Covalent Inhibitor ML162 (S Enantiomer) (pdb code 6hkq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Human GPX4 in Complex with Covalent Inhibitor ML162 (S Enantiomer), PDB code: 6hkq:

Chlorine binding site 1 out of 1 in the Human GPX4 in Complex with Covalent Inhibitor ML162 (S Enantiomer)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human GPX4 in Complex with Covalent Inhibitor ML162 (S Enantiomer) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:36.3 occ:1.00 CL A:G9N201 0.0 36.3 1.0 C27 A:G9N201 1.7 25.2 1.0 C26 A:G9N201 2.7 23.4 1.0 C28 A:G9N201 2.7 22.8 1.0 O30 A:G9N201 2.9 26.5 1.0 O A:GLY79 3.3 18.3 1.0 CA A:GLY79 3.4 16.4 1.0 C A:GLY79 3.8 18.8 1.0 C25 A:G9N201 4.0 20.9 1.0 NE2 A:GLN81 4.0 26.1 1.0 C23 A:G9N201 4.0 21.6 1.0 C31 A:G9N201 4.3 26.3 1.0 CG A:GLN81 4.3 27.0 1.0 C24 A:G9N201 4.5 21.9 1.0 CD A:GLN81 4.5 28.4 1.0 N A:GLY79 4.8 14.7 1.0

R.C.Hillig, D.Moosmayer, A.Hilpmann, L.Hoffmann, L.Schnirch, J.K.Eaton, V.Badock, S.Gradl. Targeting A Therapy-Resistant Cancer Cell State Using Masked Electrophiles As GPX4 Inhibitors To Be Published.