Chlorine in PDB 5xzj: Crystal Structure of the Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, C96T/AB5

The structure of Crystal Structure of the Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, C96T/AB5, PDB code: 5xzj 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)	63.89 / 1.98
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.747, 63.481, 127.785, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 21.7

The structure of Crystal Structure of the Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, C96T/AB5 also contains other interesting chemical elements:

Iron	(Fe)	4 atoms
Zinc	(Zn)	14 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, C96T/AB5 (pdb code 5xzj). 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 the Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, C96T/AB5, PDB code: 5xzj:

Chlorine binding site 1 out of 1 in the Crystal Structure of the Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, C96T/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, C96T/AB5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl206 b:48.2 occ:1.00 ZN A:ZN203 2.2 43.9 1.0 NE2 A:HIS93 3.2 45.5 1.0 OE2 A:GLU89 3.5 42.8 1.0 ND1 D:HIS100 3.5 37.0 1.0 CE1 A:HIS93 3.6 49.6 1.0 CB D:HIS100 3.6 36.8 1.0 CA D:HIS100 3.7 39.5 1.0 CG D:HIS100 4.0 37.0 1.0 N D:HIS100 4.3 40.0 1.0 CD2 A:HIS93 4.5 42.4 1.0 CD A:GLU89 4.6 45.3 1.0 CE1 D:HIS100 4.7 34.8 1.0 C D:HIS100 4.9 39.2 1.0 ND1 A:HIS93 4.9 48.4 1.0 O D:THR96 5.0 35.0 1.0 O D:HIS100 5.0 36.8 1.0 C D:ASN99 5.0 42.6 1.0 OE1 D:GLN103 5.0 73.4 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