Calcium 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:

Chlorine

(Cl)

3 atoms

The binding sites of Calcium 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 Calcium atom.
In total only one binding site of Calcium was determined in the Crystal Structure of Trypsin in-Complex with E-64, PDB code: 8xni:

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


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca 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:Ca301 b:10.1 occ:1.00 O A:VAL75 2.1 9.0 1.0 O A:ASN72 2.3 8.8 1.0 O A:HOH408 2.3 2.6 1.0 O A:HOH463 2.4 9.1 1.0 OE1 A:GLU70 2.5 8.2 1.0 OE2 A:GLU80 2.5 10.8 1.0 C A:VAL75 3.3 9.4 1.0 C A:ASN72 3.5 8.8 1.0 CD A:GLU70 3.5 8.2 1.0 CD A:GLU80 3.5 11.0 1.0 CG A:GLU80 3.8 11.1 1.0 OE2 A:GLU70 3.9 8.1 1.0 OE1 A:GLU77 4.0 12.8 1.0 CA A:VAL76 4.1 9.9 1.0 N A:VAL76 4.1 9.6 1.0 N A:GLU77 4.1 11.6 1.0 N A:VAL75 4.2 9.7 1.0 N A:ILE73 4.2 8.9 1.0 CA A:ILE73 4.2 8.9 1.0 CA A:VAL75 4.4 9.6 1.0 N A:ASN72 4.4 8.9 1.0 CA A:ASN72 4.5 8.7 1.0 O A:HOH410 4.5 1.9 1.0 N A:ASP71 4.5 9.0 1.0 C A:ILE73 4.5 8.9 1.0 O A:HOH534 4.6 6.3 1.0 C A:VAL76 4.6 10.6 1.0 OE1 A:GLU80 4.6 10.8 1.0 CG A:GLU77 4.7 12.5 1.0 CG A:GLU70 4.7 8.5 1.0 CD A:GLU77 4.7 13.1 1.0 CA A:GLU70 4.8 8.8 1.0 CB A:GLU77 4.8 12.2 1.0 N A:ASN74 4.9 9.2 1.0 CB A:GLU70 4.9 8.7 1.0 C A:ASP71 5.0 9.5 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