Chlorine in PDB 8xni: Crystal Structure of Trypsin in-Complex with E-64

All present enzymatic activity of Crystal Structure of Trypsin in-Complex with E-64:
3.4.21.4;

The structure of Crystal Structure of Trypsin in-Complex with E-64, PDB code: 8xni was solved by Z.Akbar, M.S.Ahmad, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	17.82 / 2.30
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	54.418, 54.418, 107.058, 90, 90, 120
R / Rfree (%)	15.9 / 24.8

The structure of Crystal Structure of Trypsin in-Complex with E-64 also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Trypsin in-Complex with E-64 (pdb code 8xni). 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 Trypsin in-Complex with E-64, PDB code: 8xni:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Trypsin in-Complex with E-64


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 Trypsin in-Complex with E-64 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:38.4 occ:1.00 O A:HOH469 3.5 7.7 1.0 O A:HOH422 3.6 12.8 1.0 NZ A:LYS156 3.9 13.4 1.0 CE A:LYS156 3.9 13.1 1.0 CB A:THR144 4.1 12.3 1.0 CG2 A:THR144 4.3 11.9 1.0 OG1 A:THR144 4.6 11.2 1.0 O A:GLY19 4.7 11.0 1.0 O A:THR144 5.0 12.9 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Trypsin in-Complex with E-64


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 Trypsin in-Complex with E-64 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:39.9 occ:1.00 OG A:SER178 3.3 11.3 1.0 N A:SER178 3.7 10.0 1.0 CB A:THR177 4.0 10.4 1.0 CB A:SER178 4.1 10.2 1.0 CA A:THR177 4.3 10.4 1.0 CA A:SER178 4.5 9.9 1.0 C A:THR177 4.5 10.3 1.0 CG2 A:THR177 4.8 10.3 1.0 OG1 A:THR177 5.0 10.2 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Trypsin in-Complex with E-64


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 Trypsin in-Complex with E-64 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:38.2 occ:0.50 OG A:SER122 3.7 12.2 1.0 CB A:SER122 4.5 11.7 1.0

Z.Akbar, M.S.Ahmad. In Vitro , in Silico and Crystallographic-Based Identification of Serine Protease Inhibitors. Nat Prod Res 1 2024.
ISSN: ISSN 1478-6427
PubMed: 39520718
DOI: 10.1080/14786419.2024.2425793