Chlorine in PDB 6wz7: Mn-Bound Structure of A TRICYT3 Variant

The structure of Mn-Bound Structure of A TRICYT3 Variant, PDB code: 6wz7 was solved by F.A.Tezcan, A.Kakkis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.40 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	140.978, 81.847, 53.385, 90.00, 90.04, 90.00
R / Rfree (%)	18 / 21.9

The structure of Mn-Bound Structure of A TRICYT3 Variant also contains other interesting chemical elements:

Manganese	(Mn)	1 atom
Iron	(Fe)	3 atoms
Calcium	(Ca)	9 atoms

The binding sites of Chlorine atom in the Mn-Bound Structure of A TRICYT3 Variant (pdb code 6wz7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Mn-Bound Structure of A TRICYT3 Variant, PDB code: 6wz7:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Mn-Bound Structure of A TRICYT3 Variant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mn-Bound Structure of A TRICYT3 Variant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:38.8 occ:1.00 NH2 C:ARG62 3.2 30.0 1.0 NH2 A:ARG62 3.2 31.8 1.0 NH2 B:ARG62 3.3 29.6 1.0 O B:HOH343 3.3 39.9 1.0 O C:HOH353 3.3 35.9 1.0 O A:HOH331 3.3 34.6 1.0 CD1 A:ILE59 3.8 37.0 1.0 CD1 C:ILE59 3.8 35.2 1.0 CD1 B:ILE59 3.9 32.9 1.0 NE A:ARG62 4.0 29.7 1.0 CZ A:ARG62 4.0 35.6 1.0 NE B:ARG62 4.0 29.7 1.0 CZ B:ARG62 4.1 40.7 1.0 CZ C:ARG62 4.1 37.6 1.0 NE C:ARG62 4.1 30.8 1.0 CB C:ALA54 4.5 39.1 1.0 CB A:ALA54 4.6 38.9 1.0 CB B:ALA54 4.6 45.0 1.0

Chlorine binding site 2 out of 5 in the Mn-Bound Structure of A TRICYT3 Variant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mn-Bound Structure of A TRICYT3 Variant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:35.2 occ:1.00 NZ B:LYS41 3.2 22.8 1.0 NZ A:LYS41 3.2 27.8 1.0 NZ C:LYS41 3.2 26.1 1.0 CE B:LYS41 3.7 25.8 1.0 O A:HOH331 3.7 34.6 1.0 O B:HOH343 3.7 39.9 1.0 CE C:LYS41 3.8 31.0 1.0 CE A:LYS41 3.8 25.8 1.0 O C:HOH353 3.8 35.9 1.0 OD2 B:ASP66 4.2 26.0 1.0 OD2 A:ASP66 4.2 23.5 1.0 OD2 C:ASP66 4.3 25.4 1.0

Chlorine binding site 3 out of 5 in the Mn-Bound Structure of A TRICYT3 Variant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Mn-Bound Structure of A TRICYT3 Variant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl205 b:41.8 occ:1.00 ND1 A:HIS73 3.1 24.2 1.0 NH1 A:ARG34 3.2 33.6 1.0 NZ A:LYS31 3.4 49.9 1.0 CD A:ARG34 3.7 33.2 1.0 CB A:ALA76 3.8 28.7 1.0 CA A:HIS73 3.8 27.1 1.0 CG A:HIS73 4.0 23.8 1.0 CB A:HIS73 4.0 21.4 1.0 CE1 A:HIS73 4.1 23.8 1.0 CD A:LYS31 4.1 51.4 1.0 CZ A:ARG34 4.2 37.5 1.0 CE A:LYS31 4.2 47.3 1.0 N A:HIS73 4.2 27.1 1.0 CG2 A:ILE72 4.3 21.1 1.0 O A:HOH333 4.3 46.7 1.0 NE A:ARG34 4.4 29.2 1.0 C A:ILE72 4.6 29.0 1.0 CG A:ARG34 4.6 34.6 1.0 CB A:ARG34 4.6 34.2 1.0 O A:ILE72 4.7 31.8 1.0 CZ3 C:TRP70 4.7 24.7 1.0 CE3 C:TRP70 4.9 20.8 1.0 C A:HIS73 4.9 22.4 1.0 O A:HOH302 5.0 43.3 1.0

Chlorine binding site 4 out of 5 in the Mn-Bound Structure of A TRICYT3 Variant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Mn-Bound Structure of A TRICYT3 Variant within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:45.6 occ:1.00 ND1 B:HIS73 3.1 26.6 1.0 NZ B:LYS31 3.3 45.8 1.0 NH1 B:ARG34 3.3 31.3 1.0 CB B:ALA76 3.7 29.8 1.0 CA B:HIS73 3.7 27.6 1.0 CD B:ARG34 3.8 31.2 1.0 CB B:HIS73 3.9 24.0 1.0 CG B:HIS73 3.9 23.2 1.0 O B:HOH345 4.0 42.4 1.0 CD B:LYS31 4.1 54.1 1.0 CE1 B:HIS73 4.1 24.2 1.0 N B:HIS73 4.2 28.1 1.0 CE B:LYS31 4.2 43.6 1.0 CG2 B:ILE72 4.3 20.5 1.0 CZ B:ARG34 4.3 37.5 1.0 NE B:ARG34 4.5 31.1 1.0 C B:ILE72 4.6 31.8 1.0 O B:ILE72 4.6 31.4 1.0 CG B:ARG34 4.7 36.7 1.0 CB B:ARG34 4.7 32.3 1.0 CZ3 A:TRP70 4.8 26.9 1.0 C B:HIS73 4.9 26.4 1.0 O B:HOH319 4.9 43.3 1.0 O B:HIS73 5.0 25.5 1.0 O A:HOH317 5.0 35.8 1.0 CE3 A:TRP70 5.0 21.9 1.0

Chlorine binding site 5 out of 5 in the Mn-Bound Structure of A TRICYT3 Variant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Mn-Bound Structure of A TRICYT3 Variant within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl202 b:43.4 occ:1.00 ND1 C:HIS73 3.1 28.5 1.0 NH1 C:ARG34 3.3 30.8 1.0 CA C:HIS73 3.7 27.4 1.0 CD C:ARG34 3.7 30.9 1.0 CB C:ALA76 3.7 28.4 1.0 CE C:LYS31 3.9 56.1 1.0 CB C:HIS73 3.9 22.8 1.0 CG C:HIS73 3.9 22.4 1.0 CE1 C:HIS73 4.1 25.7 1.0 NZ C:LYS31 4.1 48.2 1.0 N C:HIS73 4.2 28.1 1.0 CG2 C:ILE72 4.2 22.8 1.0 CZ C:ARG34 4.2 36.0 1.0 O C:HOH343 4.3 43.7 1.0 NE C:ARG34 4.4 26.7 1.0 CB C:ARG34 4.6 33.7 1.0 C C:ILE72 4.6 32.3 1.0 CG C:ARG34 4.6 37.0 1.0 O C:ILE72 4.7 31.2 1.0 CZ3 B:TRP70 4.7 26.1 1.0 C C:HIS73 4.9 28.9 1.0 CE3 B:TRP70 4.9 23.6 1.0 O C:HIS73 5.0 28.2 1.0

F.A.Tezcan, A.Kakkis, D.Gagnon, J.Esselborn, R.D.Britt. Metal-Templated Design of Chemically Switchable Protein Assemblies with High-Affinity Coordination Sites. Angew.Chem.Int.Ed.Engl. 2020.
ISSN: ESSN 1521-3773
PubMed: 32830423
DOI: 10.1002/ANIE.202009226