Calcium in PDB 5xwj: Crystal Structure of Porcine Pancreatic Trypsin with Tripeptide Inhibitor, Tre, at pH 7

All present enzymatic activity of Crystal Structure of Porcine Pancreatic Trypsin with Tripeptide Inhibitor, Tre, at pH 7:
3.4.21.4;

The structure of Crystal Structure of Porcine Pancreatic Trypsin with Tripeptide Inhibitor, Tre, at pH 7, PDB code: 5xwj was solved by N.S.Saikhedkar, A.S.Bhoite, A.P.Giri, K.A.Kulkarni, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.29 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.435, 101.311, 116.585, 90.00, 90.00, 90.00
R / Rfree (%)	16.2 / 18.2

The binding sites of Calcium atom in the Crystal Structure of Porcine Pancreatic Trypsin with Tripeptide Inhibitor, Tre, at pH 7 (pdb code 5xwj). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Porcine Pancreatic Trypsin with Tripeptide Inhibitor, Tre, at pH 7, PDB code: 5xwj:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of Porcine Pancreatic Trypsin with Tripeptide Inhibitor, Tre, at pH 7


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 Porcine Pancreatic Trypsin with Tripeptide Inhibitor, Tre, at pH 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca301 b:18.0 occ:1.00 OE1 A:GLU60 2.3 14.5 1.0 O A:VAL65 2.3 17.5 1.0 O A:HOH492 2.3 17.7 1.0 O A:ASN62 2.3 16.7 1.0 OE2 A:GLU70 2.3 18.9 1.0 O A:HOH403 2.4 20.4 1.0 CD A:GLU60 3.4 16.8 1.0 CD A:GLU70 3.4 20.4 1.0 C A:VAL65 3.5 20.3 1.0 C A:ASN62 3.5 19.7 1.0 CG A:GLU70 3.7 16.2 1.0 OE2 A:GLU60 3.8 18.6 1.0 N A:GLU67 4.1 19.2 1.0 OE1 A:GLU67 4.2 23.2 1.0 CA A:LEU66 4.2 19.3 1.0 CA A:ILE63 4.2 17.6 1.0 N A:LEU66 4.3 19.3 1.0 N A:VAL65 4.3 16.2 1.0 N A:ILE63 4.3 16.5 1.0 N A:ASN62 4.4 16.3 1.0 CA A:ASN62 4.4 18.3 1.0 CG A:GLU67 4.4 24.1 1.0 CA A:VAL65 4.5 16.8 1.0 C A:ILE63 4.5 18.1 1.0 OE1 A:GLU70 4.5 19.5 1.0 O A:HOH460 4.5 27.4 1.0 N A:HIS61 4.6 15.1 1.0 C A:LEU66 4.6 21.0 1.0 CB A:GLU67 4.6 26.9 1.0 CG A:GLU60 4.7 16.9 1.0 CB A:ASN62 4.7 15.8 1.0 O A:HOH615 4.8 37.8 1.0 CA A:GLU60 4.8 15.3 1.0 CD A:GLU67 4.8 32.9 1.0 O A:ILE63 4.9 19.5 1.0 N A:ASP64 4.9 14.9 1.0 CB A:GLU60 4.9 18.2 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Porcine Pancreatic Trypsin with Tripeptide Inhibitor, Tre, at pH 7


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Porcine Pancreatic Trypsin with Tripeptide Inhibitor, Tre, at pH 7 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca300 b:37.9 occ:1.00 OE2 B:GLU70 2.2 50.4 1.0 O B:HOH458 2.3 41.0 1.0 O B:ASN62 2.3 43.1 1.0 OE2 B:GLU60 2.3 36.1 1.0 O B:VAL65 2.3 50.5 1.0 O B:HOH404 2.4 34.5 1.0 CD B:GLU70 3.3 44.9 1.0 CD B:GLU60 3.4 43.8 1.0 C B:ASN62 3.4 37.8 1.0 C B:VAL65 3.5 53.3 1.0 CG B:GLU70 3.6 46.1 1.0 OE1 B:GLU60 3.8 42.5 1.0 CA B:ILE63 4.1 39.9 1.0 N B:GLU67 4.2 46.9 1.0 N B:ILE63 4.2 39.1 1.0 CA B:LEU66 4.2 48.3 1.0 N B:VAL65 4.3 51.6 1.0 OE1 B:GLU67 4.3 38.4 1.0 N B:LEU66 4.3 54.4 1.0 N B:ASN62 4.3 36.4 1.0 CA B:ASN62 4.4 35.0 1.0 OE1 B:GLU70 4.4 45.8 1.0 CG B:GLU67 4.4 43.3 1.0 O B:HOH464 4.5 40.7 1.0 C B:ILE63 4.5 44.9 1.0 CA B:VAL65 4.5 53.2 1.0 N B:HIS61 4.6 36.4 1.0 CG B:GLU60 4.6 39.1 1.0 CB B:GLU67 4.7 46.4 1.0 C B:LEU66 4.7 48.7 1.0 CB B:ASN62 4.7 37.2 1.0 CA B:GLU60 4.8 36.0 1.0 CD B:GLU67 4.8 45.8 1.0 N B:ASP64 4.8 41.1 1.0 CB B:GLU60 4.8 35.8 1.0 O B:ILE63 4.9 43.7 1.0

N.S.Saikhedkar, R.S.Joshi, A.S.Bhoite, R.Mohandasan, A.K.Yadav, M.Fernandes, K.A.Kulkarni, A.P.Giri. Tripeptides Derived From Reactive Centre Loop of Potato Type II Protease Inhibitors Preferentially Inhibit Midgut Proteases of Helicoverpa Armigera. Insect Biochem. Mol. Biol. V. 95 17 2018.
ISSN: ISSN 1879-0240
PubMed: 29486250
DOI: 10.1016/J.IBMB.2018.02.001