Calcium in PDB 6vxy: Triazole Bridged SFTI1 Inhibitor in Complex with Beta-Trypsin

All present enzymatic activity of Triazole Bridged SFTI1 Inhibitor in Complex with Beta-Trypsin:
3.4.21.4;

The structure of Triazole Bridged SFTI1 Inhibitor in Complex with Beta-Trypsin, PDB code: 6vxy 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)	33.20 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.319, 64.861, 70.149, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 24.5

The binding sites of Calcium atom in the Triazole Bridged SFTI1 Inhibitor in Complex with Beta-Trypsin (pdb code 6vxy). 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 Triazole Bridged SFTI1 Inhibitor in Complex with Beta-Trypsin, PDB code: 6vxy:

Calcium binding site 1 out of 1 in the Triazole Bridged SFTI1 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 Triazole Bridged SFTI1 Inhibitor in Complex with Beta-Trypsin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca301 b:18.9 occ:1.00 O A:VAL75 2.3 21.1 1.0 OE1 A:GLU70 2.3 18.0 1.0 OE2 A:GLU80 2.3 21.7 1.0 O A:ASN72 2.3 19.6 1.0 O A:HOH439 2.3 18.0 1.0 O A:HOH401 2.4 17.4 1.0 HA A:VAL76 3.2 58.2 1.0 HG2 A:GLU80 3.2 25.6 1.0 CD A:GLU70 3.3 23.1 1.0 CD A:GLU80 3.4 25.1 1.0 C A:VAL75 3.4 33.2 1.0 C A:ASN72 3.5 19.0 1.0 H A:GLU77 3.5 29.9 1.0 HG3 A:GLU77 3.6 57.0 1.0 HA A:ILE73 3.6 21.3 1.0 H A:VAL75 3.6 29.9 1.0 OE2 A:GLU70 3.7 18.2 1.0 CG A:GLU80 3.7 21.3 1.0 H A:ASP71 3.9 21.0 1.0 HG3 A:GLU80 3.9 25.6 1.0 OE1 A:GLU77 3.9 27.9 1.0 HB3 A:ASN72 3.9 24.2 1.0 CA A:VAL76 4.0 48.5 1.0 HA A:GLU70 4.0 19.4 1.0 N A:GLU77 4.1 24.9 1.0 N A:VAL76 4.1 26.9 1.0 HB2 A:GLU77 4.2 30.4 1.0 N A:VAL75 4.3 24.9 1.0 CA A:ILE73 4.3 17.8 1.0 H A:ASN72 4.3 25.8 1.0 CG A:GLU77 4.4 47.5 1.0 N A:ILE73 4.4 19.6 1.0 N A:ASN72 4.4 21.5 1.0 CA A:ASN72 4.4 20.0 1.0 O A:HOH476 4.4 20.8 1.0 CA A:VAL75 4.5 35.6 1.0 OE1 A:GLU80 4.5 22.3 1.0 C A:ILE73 4.5 30.2 1.0 HB3 A:GLU70 4.5 19.6 1.0 C A:VAL76 4.6 25.7 1.0 CD A:GLU77 4.6 39.8 1.0 N A:ASP71 4.6 17.5 1.0 O A:HOH503 4.6 20.6 1.0 CB A:ASN72 4.6 20.3 1.0 CG A:GLU70 4.7 16.3 1.0 CB A:GLU77 4.7 25.3 1.0 O A:ILE73 4.7 21.5 1.0 HG22 A:VAL76 4.8 41.4 1.0 HB A:VAL75 4.8 33.8 1.0 CA A:GLU70 4.8 16.1 1.0 CB A:GLU70 4.9 16.3 1.0 N A:ASN74 5.0 19.8 1.0 H A:VAL76 5.0 32.4 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. 2020.
ISSN: ESSN 1521-3773
PubMed: 32270580
DOI: 10.1002/ANIE.202003435