Calcium in PDB 5eg4: Bovine Trypsin in Complex with Cyclic Inhibitor

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

The structure of Bovine Trypsin in Complex with Cyclic Inhibitor, PDB code: 5eg4 was solved by A.Knoerlein, S.Wagner, A.Heine, T.Steinmetzer, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.66 / 1.32
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	61.502, 61.502, 102.239, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 21.9

The binding sites of Calcium atom in the Bovine Trypsin in Complex with Cyclic Inhibitor (pdb code 5eg4). 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 Bovine Trypsin in Complex with Cyclic Inhibitor, PDB code: 5eg4:

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


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Bovine Trypsin in Complex with Cyclic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca501 b:13.1 occ:1.00 OE1 A:GLU70 2.2 12.7 1.0 O A:VAL75 2.3 15.4 1.0 O A:ASN72 2.3 15.2 1.0 OE2 A:GLU80 2.3 12.0 1.0 O A:HOH700 2.4 18.1 1.0 O A:HOH608 2.4 13.2 1.0 HA A:VAL76 3.3 19.1 1.0 CD A:GLU70 3.4 12.2 1.0 CD A:GLU80 3.4 11.6 1.0 C A:VAL75 3.4 16.5 1.0 HG2 A:GLU80 3.5 14.2 1.0 H A:GLU77 3.5 15.9 1.0 HA A:ILE73 3.5 20.9 1.0 C A:ASN72 3.5 15.2 1.0 HG3 A:GLU80 3.6 14.2 1.0 H A:VAL75 3.6 22.8 1.0 CG A:GLU80 3.7 11.8 1.0 HG3 A:GLU77 3.8 17.2 1.0 OE2 A:GLU70 3.8 13.4 1.0 H A:ASP71 3.9 15.1 1.0 HA A:GLU70 3.9 13.2 1.0 CA A:VAL76 4.1 15.9 1.0 HB3 A:ASN72 4.1 17.2 1.0 N A:GLU77 4.1 13.3 1.0 N A:VAL76 4.2 16.9 1.0 CA A:ILE73 4.2 17.4 1.0 N A:VAL75 4.2 19.0 1.0 HB2 A:GLU77 4.3 17.7 1.0 N A:ILE73 4.3 15.5 1.0 OE1 A:GLU77 4.4 15.1 1.0 H A:ASN72 4.4 15.6 1.0 HB3 A:GLU70 4.4 13.9 1.0 C A:ILE73 4.4 17.7 1.0 O A:HOH669 4.5 13.3 1.0 CA A:VAL75 4.5 17.9 1.0 N A:ASN72 4.5 13.0 1.0 CA A:ASN72 4.5 13.9 1.0 OE1 A:GLU80 4.5 11.9 1.0 CG A:GLU77 4.6 14.3 1.0 N A:ASP71 4.6 12.5 1.0 CG A:GLU70 4.6 11.6 1.0 C A:VAL76 4.6 14.8 1.0 CA A:GLU70 4.7 11.0 1.0 O A:ILE73 4.7 17.9 1.0 CB A:GLU70 4.8 11.6 1.0 HB A:VAL75 4.8 21.4 1.0 CB A:ASN72 4.8 14.3 1.0 CB A:GLU77 4.8 14.7 1.0 N A:ASN74 4.8 18.5 1.0 CD A:GLU77 4.9 15.7 1.0 HG22 A:VAL76 4.9 19.3 1.0 H A:ASN74 5.0 22.2 1.0 HG2 A:GLU70 5.0 14.0 1.0 H A:VAL76 5.0 20.3 1.0

S.Hinkes, A.Wuttke, S.M.Saupe, T.Ivanova, S.Wagner, A.Knorlein, A.Heine, G.Klebe, T.Steinmetzer. Optimization of Cyclic Plasmin Inhibitors: From Benzamidines to Benzylamines. J.Med.Chem. V. 59 6370 2016.
ISSN: ISSN 0022-2623
PubMed: 27280436
DOI: 10.1021/ACS.JMEDCHEM.6B00606