Calcium in PDB 4wxv: Human Cationic Trypsin K97D Mutant in Complex with Bovine Pancreatic Trypsin Inhibitor (Bpti)

All present enzymatic activity of Human Cationic Trypsin K97D Mutant in Complex with Bovine Pancreatic Trypsin Inhibitor (Bpti):
3.4.21.4;

The structure of Human Cationic Trypsin K97D Mutant in Complex with Bovine Pancreatic Trypsin Inhibitor (Bpti), PDB code: 4wxv was solved by A.Alloy, O.Kayode, A.S.Soares, R.Wang, E.S.Radisky, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.10 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.853, 56.575, 228.580, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 28.1

The binding sites of Calcium atom in the Human Cationic Trypsin K97D Mutant in Complex with Bovine Pancreatic Trypsin Inhibitor (Bpti) (pdb code 4wxv). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Human Cationic Trypsin K97D Mutant in Complex with Bovine Pancreatic Trypsin Inhibitor (Bpti), PDB code: 4wxv:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Human Cationic Trypsin K97D Mutant in Complex with Bovine Pancreatic Trypsin Inhibitor (Bpti)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Human Cationic Trypsin K97D Mutant in Complex with Bovine Pancreatic Trypsin Inhibitor (Bpti) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca301 b:34.2 occ:1.00 OE2 A:GLU70 2.2 24.6 1.0 O A:VAL75 2.2 28.4 1.0 OE2 A:GLU80 2.3 30.6 1.0 O A:ASN72 2.4 19.6 1.0 OE1 A:GLU77 2.6 34.6 1.0 CD A:GLU80 3.3 29.0 1.0 CD A:GLU70 3.4 27.2 1.0 C A:VAL75 3.4 26.2 1.0 C A:ASN72 3.4 24.1 1.0 CD A:GLU77 3.4 42.0 1.0 CG A:GLU80 3.7 30.8 1.0 CG A:GLU77 3.8 40.2 1.0 OE1 A:GLU70 3.9 27.7 1.0 N A:GLU77 4.0 30.3 1.0 N A:ASN72 4.1 24.3 1.0 CA A:ASN72 4.2 23.1 1.0 N A:LEU76 4.2 22.2 1.0 CA A:LEU76 4.3 23.0 0.5 N A:VAL75 4.3 32.0 1.0 N A:HIS71 4.3 26.9 1.0 N A:ILE73 4.3 24.6 1.0 CA A:VAL75 4.4 28.9 1.0 CA A:ILE73 4.4 25.5 1.0 OE1 A:GLU80 4.4 29.6 1.0 CB A:GLU77 4.5 35.2 1.0 OE2 A:GLU77 4.5 43.9 1.0 CA A:GLU70 4.5 25.0 1.0 CB A:ASN72 4.5 22.7 1.0 C A:LEU76 4.6 27.2 1.0 CG A:GLU70 4.6 25.1 1.0 C A:ILE73 4.7 26.7 1.0 CB A:GLU70 4.7 25.0 1.0 CB A:VAL75 4.8 29.0 1.0 CA A:GLU77 4.9 32.4 1.0 O A:ILE73 5.0 26.4 1.0 C A:GLU70 5.0 24.6 1.0

Calcium binding site 2 out of 2 in the Human Cationic Trypsin K97D Mutant in Complex with Bovine Pancreatic Trypsin Inhibitor (Bpti)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Human Cationic Trypsin K97D Mutant in Complex with Bovine Pancreatic Trypsin Inhibitor (Bpti) within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca301 b:31.1 occ:1.00 OE2 B:GLU80 2.3 22.1 1.0 O B:ASN72 2.3 25.9 1.0 O B:HOH422 2.4 23.8 1.0 OE2 B:GLU70 2.4 31.0 1.0 O B:VAL75 2.5 27.1 1.0 O B:HOH404 2.5 16.5 1.0 CD B:GLU70 3.2 31.8 1.0 OE1 B:GLU70 3.4 29.1 1.0 C B:ASN72 3.4 25.1 1.0 CD B:GLU80 3.5 24.6 1.0 C B:VAL75 3.5 28.2 1.0 N B:ASN72 4.0 20.3 1.0 CG B:GLU80 4.0 24.4 1.0 N B:GLU77 4.0 22.1 1.0 CA B:LEU76 4.1 25.8 1.0 CA B:ASN72 4.2 23.7 1.0 N B:LEU76 4.2 26.9 1.0 O B:HOH414 4.2 24.7 1.0 N B:ILE73 4.3 24.8 1.0 CA B:ILE73 4.4 26.9 1.0 CB B:ASN72 4.5 23.7 1.0 N B:VAL75 4.5 29.0 1.0 OE1 B:GLU80 4.5 24.4 1.0 N B:HIS71 4.5 20.9 1.0 C B:LEU76 4.6 24.6 1.0 CA B:VAL75 4.6 29.8 1.0 CG B:GLU70 4.6 30.1 1.0 CB B:GLU77 4.6 26.4 1.0 C B:ILE73 4.7 27.6 1.0 CA B:GLU70 5.0 25.4 1.0 CA B:GLU77 5.0 25.2 1.0 C B:HIS71 5.0 20.0 1.0

A.P.Alloy, O.Kayode, R.Wang, A.Hockla, A.S.Soares, E.S.Radisky. Mesotrypsin Has Evolved Four Unique Residues to Cleave Trypsin Inhibitors As Substrates. J.Biol.Chem. V. 290 21523 2015.
ISSN: ESSN 1083-351X
PubMed: 26175157
DOI: 10.1074/JBC.M115.662429