Chlorine in PDB 6hn3: Wildtype Form (Apo) of Human GPX4 with Se-CYS46

All present enzymatic activity of Wildtype Form (Apo) of Human GPX4 with Se-CYS46:
1.11.1.12;

The structure of Wildtype Form (Apo) of Human GPX4 with Se-CYS46, PDB code: 6hn3 was solved by R.C.Hillig, D.Moosmayer, A.Hilpmann, J.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)	33.97 / 1.01
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	32.760, 35.190, 37.820, 103.18, 112.33, 91.76
R / Rfree (%)	11.4 / 13.7

The binding sites of Chlorine atom in the Wildtype Form (Apo) of Human GPX4 with Se-CYS46 (pdb code 6hn3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Wildtype Form (Apo) of Human GPX4 with Se-CYS46, PDB code: 6hn3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Wildtype Form (Apo) of Human GPX4 with Se-CYS46


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Wildtype Form (Apo) of Human GPX4 with Se-CYS46 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:13.2 occ:0.80 O A:HOH343 2.7 18.4 0.7 NE2 A:HIS60 3.1 11.0 1.0 O A:HOH377 3.1 17.4 1.0 O A:HOH443 3.2 10.0 1.0 CD A:ARG69 3.5 9.0 1.0 O A:HOH344 3.6 18.4 1.0 CE1 A:HIS60 3.6 12.3 1.0 NE A:ARG69 3.8 9.3 1.0 CZ A:ARG69 4.2 9.0 1.0 CD2 A:HIS60 4.3 11.3 1.0 O A:LYS99 4.3 11.1 1.0 NH1 A:ARG69 4.5 9.6 1.0 OD2 A:ASP101 4.6 10.1 1.0 CA A:PHE100 4.8 8.9 1.0 O A:HOH514 4.8 27.7 1.0 CG A:ARG69 4.9 9.3 1.0 OD1 A:ASP101 4.9 12.7 1.0 ND1 A:HIS60 4.9 12.6 1.0 O A:LEU68 4.9 9.1 1.0 NH2 A:ARG69 5.0 10.3 1.0

Chlorine binding site 2 out of 2 in the Wildtype Form (Apo) of Human GPX4 with Se-CYS46


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Wildtype Form (Apo) of Human GPX4 with Se-CYS46 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:14.9 occ:0.90 NZ A:LYS135 3.1 11.2 1.0 O A:HOH522 3.1 13.5 1.0 N A:LEU130 3.2 19.3 1.0 N A:ILE129 3.2 27.0 1.0 CG A:LYS135 3.6 9.8 1.0 CE A:LYS135 3.7 11.4 1.0 C A:GLY128 3.9 19.8 1.0 CA A:GLY128 3.9 19.6 1.0 O A:GLY131 3.9 19.8 1.0 CD1 A:ILE129 3.9 31.2 1.0 O A:LEU130 4.0 17.8 1.0 CA A:LEU130 4.0 18.5 1.0 C A:LEU130 4.0 18.9 1.0 CA A:ILE129 4.1 25.2 1.0 CB A:LEU130 4.1 24.6 1.0 C A:ILE129 4.1 22.5 1.0 CB A:ILE129 4.2 36.4 1.0 CD A:LYS135 4.2 11.0 1.0 N A:GLY131 4.5 21.4 1.0 O A:HOH409 4.6 15.1 1.0 CG1 A:ILE129 4.7 34.8 1.0 NH2 A:ARG152 4.7 11.3 1.0 O A:HOH392 4.8 10.6 1.0 O A:GLY128 4.8 21.9 1.0 C A:GLY131 4.9 16.1 1.0 CB A:LYS135 4.9 9.5 1.0 O A:ALA133 4.9 9.7 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.