Chlorine in PDB 5xzi: Crystal Structure of the Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, AB5

The structure of Crystal Structure of the Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, AB5, PDB code: 5xzi was solved by W.J.Song, F.A.Tezcan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.67 / 2.65
Space group	F 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	50.290, 98.000, 99.330, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 26.3

The structure of Crystal Structure of the Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, AB5 also contains other interesting chemical elements:

Iron	(Fe)	1 atom
Zinc	(Zn)	2 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, AB5 (pdb code 5xzi). 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 the Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, AB5, PDB code: 5xzi:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of the Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, AB5


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 the Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, AB5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:34.0 occ:1.00 ZN A:ZN202 2.3 37.9 1.0 NE1 A:TRP41 3.4 38.2 1.0 O A:HOH344 3.6 35.4 1.0 CA A:HIS63 3.6 38.6 1.0 N A:HIS63 3.7 41.7 1.0 ND1 A:HIS63 3.8 34.0 1.0 C A:ARG62 3.8 41.9 1.0 O A:ARG62 3.8 40.4 1.0 CB A:HIS63 3.9 37.7 1.0 CZ2 A:TRP41 4.0 40.4 1.0 CB A:ARG62 4.0 48.6 1.0 CE2 A:TRP41 4.1 41.0 1.0 CB A:TRP66 4.1 31.4 1.0 CG A:HIS63 4.3 35.0 1.0 O A:HIS59 4.4 60.6 1.0 CD1 A:TRP41 4.6 39.4 1.0 CA A:ARG62 4.6 45.6 1.0 CG A:TRP66 4.8 30.9 1.0 CE1 A:HIS63 4.9 30.9 1.0 NE A:ARG62 4.9 61.5 1.0 C A:HIS63 5.0 36.3 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of the Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, AB5


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 the Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, AB5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl205 b:58.1 occ:1.00 O A:HOH363 2.7 34.0 1.0 CD2 A:TRP41 4.1 40.7 1.0 CG A:TRP41 4.3 39.2 1.0 CE3 A:TRP41 4.3 39.3 1.0 CE2 A:TRP41 4.5 41.0 1.0 CB A:TRP41 4.6 39.3 1.0 CD1 A:ILE69 4.7 28.4 1.0 CD1 A:TRP41 4.7 39.4 1.0 CZ3 A:TRP66 4.7 38.6 1.0 NE1 A:TRP41 4.9 38.2 1.0 CZ3 A:TRP41 4.9 38.4 1.0 CE3 A:TRP66 4.9 35.4 1.0 O A:ALA38 5.0 41.5 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of the Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, AB5


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 the Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, AB5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl206 b:79.6 occ:1.00 CD2 A:LEU76 3.5 48.9 1.0 O A:HOH354 3.6 41.0 1.0 O A:HOH355 4.0 40.1 1.0 NZ A:LYS27 4.1 61.6 1.0 CD1 A:LEU76 4.1 46.4 1.0 CG A:LEU76 4.2 44.2 1.0 OG1 A:THR31 4.3 52.2 1.0 CB A:LEU76 4.4 44.9 1.0 CE A:LYS27 4.4 63.7 1.0

W.J.Song, J.Yu, F.A.Tezcan. Importance of Scaffold Flexibility/Rigidity in the Design and Directed Evolution of Artificial Metallo-Beta-Lactamases. J. Am. Chem. Soc. V. 139 16772 2017.
ISSN: ESSN 1520-5126
PubMed: 28992705
DOI: 10.1021/JACS.7B08981