Chlorine in PDB 6zvo: Crystal Structure of Unliganded Mlkl Executioner Domain

The structure of Crystal Structure of Unliganded Mlkl Executioner Domain, PDB code: 6zvo was solved by D.Fiegen, M.Bauer, H.Nar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	70.16 / 1.37
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.057, 53.501, 70.912, 90.00, 98.36, 90.00
R / Rfree (%)	19 / 23.4

The structure of Crystal Structure of Unliganded Mlkl Executioner Domain also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Unliganded Mlkl Executioner Domain (pdb code 6zvo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Unliganded Mlkl Executioner Domain, PDB code: 6zvo:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Unliganded Mlkl Executioner Domain


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 Unliganded Mlkl Executioner Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:30.6 occ:1.00 O A:HOH312 2.8 47.9 1.0 O A:HOH393 3.3 36.5 1.0 O A:HOH384 3.5 26.5 1.0 N A:CYS24 3.6 25.4 1.0 CA A:TYR23 3.7 27.0 1.0 CD1 A:PHE148 3.8 31.9 1.0 CB A:TYR23 3.9 29.1 1.0 CA A:PHE148 4.0 34.5 1.0 O A:ALA147 4.0 35.5 1.0 C A:TYR23 4.2 26.1 1.0 C A:ALA147 4.2 34.7 1.0 N A:PHE148 4.2 33.3 1.0 CD1 A:TYR23 4.3 31.8 1.0 O A:LYS22 4.3 28.8 1.0 CB A:PHE148 4.4 33.1 1.0 CB A:ALA147 4.5 35.1 1.0 CG A:PHE148 4.6 32.2 1.0 CG A:TYR23 4.6 30.7 1.0 CA A:CYS24 4.7 24.8 1.0 CE1 A:PHE148 4.7 31.3 1.0 N A:TYR23 4.8 26.4 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Unliganded Mlkl Executioner Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Unliganded Mlkl Executioner Domain within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:31.0 occ:1.00 O B:HOH403 2.9 41.2 1.0 O B:HOH401 3.2 22.7 1.0 O B:HOH405 3.4 41.3 1.0 CD1 B:TYR23 3.4 25.9 1.0 N B:CYS24 3.6 21.2 1.0 CD1 B:PHE148 3.7 21.3 1.0 CA B:PHE148 3.7 22.6 1.0 CA B:TYR23 3.8 22.9 1.0 N B:PHE148 3.9 22.0 1.0 O B:ALA147 3.9 24.1 1.0 CB B:TYR23 3.9 24.3 1.0 C B:ALA147 4.0 22.8 1.0 CG B:TYR23 4.1 25.0 1.0 CB B:PHE148 4.1 21.8 1.0 C B:TYR23 4.2 21.4 1.0 CB B:ALA147 4.3 23.1 1.0 CG B:PHE148 4.3 21.1 1.0 CE1 B:TYR23 4.4 26.5 1.0 O B:LYS22 4.6 24.6 1.0 CE1 B:PHE148 4.6 21.1 1.0 CA B:CYS24 4.6 20.2 1.0 O B:ASP144 4.6 19.2 1.0 O B:HOH462 4.8 42.6 1.0 CA B:ALA147 4.8 22.9 1.0 O B:HOH423 4.8 48.1 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Unliganded Mlkl Executioner Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Unliganded Mlkl Executioner Domain within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl202 b:29.7 occ:1.00 O C:HOH301 2.9 53.9 1.0 O C:HOH385 3.1 29.5 1.0 N C:CYS24 3.4 21.2 1.0 CA C:TYR23 3.9 22.9 1.0 CD1 C:PHE148 4.0 38.7 1.0 CA C:PHE148 4.1 38.9 1.0 N C:PHE148 4.1 38.2 1.0 C C:TYR23 4.1 22.6 1.0 CB C:TYR23 4.2 25.3 1.0 C C:ALA147 4.3 38.9 1.0 CB C:ALA147 4.3 39.5 1.0 CB C:PHE148 4.3 38.6 1.0 CA C:CYS24 4.4 20.6 1.0 O C:ALA147 4.4 41.4 1.0 CD1 C:TYR23 4.6 28.0 1.0 O C:LYS22 4.6 22.7 1.0 CG C:PHE148 4.6 39.1 1.0 O C:ASP144 4.7 29.5 1.0 CE1 C:PHE148 4.9 39.1 1.0 CG C:TYR23 4.9 26.9 1.0 CA C:ALA147 4.9 38.8 1.0

M.Rubbelke, D.Fiegen, M.Bauer, F.Binder, J.Hamilton, J.King, S.Thamm, H.Nar, M.Zeeb. Locking Mixed-Lineage Kinase Domain-Like Protein in Its Auto-Inhibited State Prevents Necroptosis. Proc.Natl.Acad.Sci.Usa 2020.
ISSN: ESSN 1091-6490
PubMed: 33318170
DOI: 10.1073/PNAS.2017406117