Chlorine in PDB 8xnj: Crystal Structure of Trypsin in-Complex with Arginine

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

The structure of Crystal Structure of Trypsin in-Complex with Arginine, PDB code: 8xnj 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)	19.81 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.101, 58.152, 66.288, 90, 90, 90
R / Rfree (%)	19.2 / 27.5

The structure of Crystal Structure of Trypsin in-Complex with Arginine 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 Arginine (pdb code 8xnj). 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 Arginine, PDB code: 8xnj:
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 Arginine


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 Arginine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:43.3 occ:1.00 N A:THR21 3.4 9.9 1.0 OG1 A:THR21 3.6 9.7 1.0 CA A:TYR20 3.9 9.6 1.0 CB A:THR21 4.0 9.8 1.0 CB A:TYR20 4.1 10.1 1.0 C A:TYR20 4.1 9.5 1.0 CA A:THR21 4.3 9.8 1.0

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


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 Arginine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:41.2 occ:1.00 O A:GLU80 3.9 13.8 1.0 CG A:GLN81 4.2 13.9 1.0 O1 A:PEG301 4.3 34.5 1.0 O A:ASN79 4.4 11.8 1.0 NE2 A:GLN81 4.6 14.5 1.0 C A:ASN79 4.6 12.7 1.0 O A:GLY78 4.7 13.9 1.0 O A:HOH405 4.7 13.1 1.0 CD A:GLN81 4.7 14.6 1.0 ND2 A:ASN115 4.8 15.6 1.0 C A:GLU80 4.8 13.9 1.0 CA A:ASN79 4.8 12.7 1.0

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


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 Arginine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:36.5 occ:1.00 N A:SER166 3.4 19.9 1.0 OG A:SER166 3.5 21.3 1.0 CB A:SER166 3.6 20.6 1.0 N A:ASP165 4.0 19.9 1.0 CA A:SER166 4.1 20.9 1.0 CB A:ASP165 4.2 26.6 1.0 C A:ASP165 4.2 19.3 1.0 CA A:ASP165 4.3 22.2 1.0 CB A:SER164 4.4 13.2 1.0 O A:HOH499 4.7 13.8 1.0 C A:SER164 4.8 16.4 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