Calcium in PDB 6u22: Crystal Structure of Sfti-Triazole Inhibitor in Complex with Beta- Trypsin

All present enzymatic activity of Crystal Structure of Sfti-Triazole Inhibitor in Complex with Beta- Trypsin:
3.4.21.4;

The structure of Crystal Structure of Sfti-Triazole Inhibitor in Complex with Beta- Trypsin, PDB code: 6u22 was solved by A.M.White, G.J.King, T.Durek, D.J.Craik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.46 / 1.42
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.386, 63.412, 69.517, 90.00, 90.00, 90.00
R / Rfree (%)	15.6 / 17.4

The binding sites of Calcium atom in the Crystal Structure of Sfti-Triazole Inhibitor in Complex with Beta- Trypsin (pdb code 6u22). 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 Sfti-Triazole Inhibitor in Complex with Beta- Trypsin, PDB code: 6u22:

Calcium binding site 1 out of 1 in the Crystal Structure of Sfti-Triazole Inhibitor in Complex with Beta- Trypsin


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 Sfti-Triazole Inhibitor in Complex with Beta- Trypsin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca301 b:14.4 occ:1.00 OE1 A:GLU70 2.2 14.4 1.0 O A:VAL75 2.3 15.0 1.0 O A:ASN72 2.3 15.5 1.0 OE2 A:GLU80 2.3 16.8 1.0 O A:HOH402 2.4 16.2 1.0 O A:HOH455 2.4 15.3 1.0 HG2 A:GLU80 3.3 21.1 1.0 CD A:GLU70 3.3 14.4 1.0 CD A:GLU80 3.4 17.5 1.0 HA A:VAL76 3.4 21.9 1.0 C A:VAL75 3.4 15.1 1.0 C A:ASN72 3.5 14.7 1.0 H A:GLU77 3.5 20.2 1.0 HG3 A:GLU77 3.5 31.2 1.0 HA A:ILE73 3.6 18.2 1.0 H A:VAL75 3.6 19.4 1.0 CG A:GLU80 3.7 17.6 1.0 HG3 A:GLU80 3.7 21.1 1.0 OE2 A:GLU70 3.7 14.5 1.0 H A:ASP71 3.9 17.7 1.0 HA A:GLU70 4.1 16.5 1.0 HB3 A:ASN72 4.1 20.9 1.0 N A:GLU77 4.2 16.8 1.0 CA A:VAL76 4.2 18.2 1.0 N A:VAL76 4.2 17.4 1.0 CA A:ILE73 4.2 15.2 1.0 H A:ASN72 4.3 19.8 1.0 N A:VAL75 4.3 16.1 1.0 N A:ILE73 4.3 15.0 1.0 OE1 A:GLU77 4.3 20.8 1.0 O A:HOH406 4.4 20.4 1.0 HB2 A:GLU77 4.4 28.1 1.0 N A:ASN72 4.4 16.5 1.0 CG A:GLU77 4.4 26.0 1.0 CA A:ASN72 4.4 15.2 1.0 CA A:VAL75 4.5 15.8 1.0 C A:ILE73 4.5 16.6 1.0 OE1 A:GLU80 4.5 17.0 1.0 HB3 A:GLU70 4.6 16.1 1.0 N A:ASP71 4.6 14.8 1.0 HB A:VAL75 4.7 20.2 1.0 CG A:GLU70 4.7 13.9 1.0 C A:VAL76 4.7 16.7 1.0 CB A:ASN72 4.8 17.4 1.0 O A:ILE73 4.8 16.1 1.0 CB A:GLU77 4.8 23.4 1.0 CD A:GLU77 4.8 20.0 1.0 CA A:GLU70 4.8 13.7 1.0 N A:ASN74 4.9 15.3 1.0 H A:ASN74 4.9 18.3 1.0 CB A:GLU70 4.9 13.4 1.0 HG22 A:VAL76 5.0 26.9 1.0

A.M.White, S.J.De Veer, G.Wu, P.J.Harvey, K.Yap, G.J.King, J.E.Swedberg, C.K.Wang, R.H.P.Law, T.Durek, D.J.Craik. Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides. Angew.Chem.Int.Ed.Engl. V. 59 11273 2020.
ISSN: ESSN 1521-3773
PubMed: 32270580
DOI: 10.1002/ANIE.202003435