Calcium in PDB 6yiu: Trypsin Inhibitor in Complex with Bovine Trypsin

All present enzymatic activity of Trypsin Inhibitor in Complex with Bovine Trypsin:
3.4.21.4;

The structure of Trypsin Inhibitor in Complex with Bovine Trypsin, PDB code: 6yiu was solved by M.J.Badran, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.34 / 1.36
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	54.693, 54.693, 107.487, 90.00, 90.00, 120.00
R / Rfree (%)	14.3 / 16.9

The binding sites of Calcium atom in the Trypsin Inhibitor in Complex with Bovine Trypsin (pdb code 6yiu). 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 Trypsin Inhibitor in Complex with Bovine Trypsin, PDB code: 6yiu:

Calcium binding site 1 out of 1 in the Trypsin Inhibitor in Complex with Bovine Trypsin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Trypsin Inhibitor in Complex with Bovine Trypsin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca303 b:13.8 occ:0.75 O A:VAL75 2.2 14.8 1.0 OE1 A:GLU70 2.3 17.0 1.0 O A:HOH403 2.3 17.3 1.0 O A:HOH445 2.3 17.6 1.0 OE2 A:GLU80 2.4 17.0 1.0 O A:ASN72 2.4 14.8 1.0 HA A:VAL76 3.3 18.4 1.0 HG2 A:GLU80 3.3 18.7 1.0 C A:VAL75 3.3 14.4 1.0 CD A:GLU70 3.4 15.5 1.0 CD A:GLU80 3.4 15.7 1.0 C A:ASN72 3.5 12.9 1.0 H A:VAL75 3.5 17.4 1.0 H A:GLU77 3.5 18.7 1.0 HA A:ILE73 3.5 15.8 1.0 HG3 A:GLU77 3.7 22.8 1.0 H A:ASP71 3.7 17.7 1.0 CG A:GLU80 3.7 15.6 1.0 OE2 A:GLU70 3.8 17.4 1.0 HG3 A:GLU80 3.8 18.7 1.0 HA A:GLU70 3.9 15.6 1.0 CA A:VAL76 4.1 15.3 1.0 N A:VAL76 4.1 14.9 1.0 N A:GLU77 4.2 15.6 1.0 N A:VAL75 4.2 14.5 1.0 H A:ASN72 4.2 16.5 1.0 HB3 A:ASN72 4.2 18.6 1.0 OE1 A:GLU77 4.3 21.7 1.0 CA A:ILE73 4.3 13.2 1.0 HB2 A:GLU77 4.3 21.0 1.0 N A:ILE73 4.3 13.5 1.0 N A:ASN72 4.3 13.8 1.0 CA A:VAL75 4.4 15.1 1.0 HB3 A:GLU70 4.4 16.8 1.0 CA A:ASN72 4.5 13.4 1.0 N A:ASP71 4.5 14.8 1.0 OE1 A:GLU80 4.5 15.5 1.0 CG A:GLU77 4.5 19.0 1.0 C A:ILE73 4.5 13.3 1.0 HB A:VAL75 4.6 18.1 1.0 O A:HOH449 4.6 17.8 1.0 C A:VAL76 4.6 15.5 1.0 CG A:GLU70 4.6 14.1 1.0 CA A:GLU70 4.6 13.0 1.0 CB A:GLU70 4.8 14.0 1.0 CD A:GLU77 4.8 22.6 1.0 CB A:GLU77 4.8 17.5 1.0 O A:ILE73 4.8 14.7 1.0 CB A:ASN72 4.9 15.5 1.0 HG22 A:VAL76 4.9 21.6 1.0 H A:VAL76 4.9 17.9 1.0 N A:ASN74 4.9 13.0 1.0 C A:ASP71 5.0 13.7 1.0

M.J.Badran, A.Heine, G.Klebe. Trypsin Inhibitor in Complex with Bovine Trypsin To Be Published.