Chlorine in PDB 7u4k: Crystal Structure of Human GPX4-U46C-R152H in Complex with ML162

All present enzymatic activity of Crystal Structure of Human GPX4-U46C-R152H in Complex with ML162:
1.11.1.12;

The structure of Crystal Structure of Human GPX4-U46C-R152H in Complex with ML162, PDB code: 7u4k was solved by F.Forouhar, H.Liu, A.J.Lin, Q.Wang, X.Xia, R.K.Soni, B.R.Stockwell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.55 / 1.69
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	82.565, 69.304, 32.983, 90, 102.5, 90
R / Rfree (%)	15.3 / 18.1

The binding sites of Chlorine atom in the Crystal Structure of Human GPX4-U46C-R152H in Complex with ML162 (pdb code 7u4k). 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 Crystal Structure of Human GPX4-U46C-R152H in Complex with ML162, PDB code: 7u4k:

Chlorine binding site 1 out of 1 in the Crystal Structure of Human GPX4-U46C-R152H in Complex with ML162


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 Human GPX4-U46C-R152H in Complex with ML162 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:117.8 occ:1.00 CL2 A:L9C201 0.0 117.8 1.0 C18 A:L9C201 1.8 111.2 1.0 C19 A:L9C201 2.6 105.5 1.0 C17 A:L9C201 2.8 108.6 1.0 O3 A:L9C201 3.1 107.4 1.0 CA A:PRO167 3.2 43.3 1.0 CD1 A:PHE170 3.3 40.0 1.0 CG A:PRO167 3.3 42.5 1.0 CB A:PRO167 3.4 43.6 1.0 N A:PRO167 3.7 39.9 1.0 CE1 A:PHE170 3.8 36.7 1.0 C20 A:L9C201 4.0 102.9 1.0 CD A:PRO167 4.0 37.2 1.0 C22 A:L9C201 4.1 106.7 1.0 C A:LEU166 4.3 38.2 1.0 C23 A:L9C201 4.4 107.5 1.0 CG A:PHE170 4.4 38.3 1.0 C A:PRO167 4.4 47.6 1.0 O A:LEU166 4.5 34.5 1.0 C21 A:L9C201 4.6 105.0 1.0 O A:PRO167 4.6 47.4 1.0 CB A:PHE170 4.7 43.9 1.0 N2 A:L9C201 4.9 97.9 1.0 S1 A:L9C201 4.9 103.8 1.0 CE1 A:TYR63 4.9 42.8 1.0 CB A:LEU166 5.0 28.1 1.0 C12 A:L9C201 5.0 103.8 1.0

H.Liu, F.Forouhar, A.J.Lin, Q.Wang, V.Polychronidou, R.K.Soni, X.Xia, B.R.Stockwell. Small-Molecule Allosteric Inhibitors of GPX4. Cell Chem Biol V. 29 1680 2022.
ISSN: ESSN 2451-9456
PubMed: 36423641
DOI: 10.1016/J.CHEMBIOL.2022.11.003