Calcium in PDB 1s6f: Porcine Trypsin Covalent Complex with Borate and Guanidine-3 Inhibitor

All present enzymatic activity of Porcine Trypsin Covalent Complex with Borate and Guanidine-3 Inhibitor:
3.4.21.4;

The structure of Porcine Trypsin Covalent Complex with Borate and Guanidine-3 Inhibitor, PDB code: 1s6f was solved by T.R.Transue, J.M.Krahn, S.A.Gabel, E.F.Derose, R.E.London, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	100.00 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	75.672, 55.747, 46.658, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 19.8

The binding sites of Calcium atom in the Porcine Trypsin Covalent Complex with Borate and Guanidine-3 Inhibitor (pdb code 1s6f). 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 Porcine Trypsin Covalent Complex with Borate and Guanidine-3 Inhibitor, PDB code: 1s6f:

Calcium binding site 1 out of 1 in the Porcine Trypsin Covalent Complex with Borate and Guanidine-3 Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Porcine Trypsin Covalent Complex with Borate and Guanidine-3 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1 b:27.1 occ:1.00 H2 A:HOH1073 1.9 13.3 0.6 O A:HOH858 2.0 12.9 1.0 O A:ASN72 2.1 14.4 1.0 O A:HOH1073 2.1 13.3 0.6 OE1 A:GLU70 2.1 16.4 1.0 OE2 A:GLU80 2.2 17.7 1.0 O A:VAL75 2.2 17.7 1.0 OE1 A:GLU77 2.2 32.0 0.5 H2 A:HOH858 2.6 12.9 1.0 H1 A:HOH858 2.7 12.9 1.0 H1 A:HOH1073 3.0 13.3 0.6 CD A:GLU70 3.1 19.5 1.0 CD A:GLU80 3.2 18.6 1.0 C A:VAL75 3.3 19.4 1.0 C A:ASN72 3.3 14.5 1.0 HA A:LEU76 3.3 24.8 1.0 CD A:GLU77 3.4 30.8 0.5 HG2 A:GLU80 3.4 17.5 1.0 H A:GLU77 3.4 25.2 1.0 H A:VAL75 3.4 17.4 1.0 HG3 A:GLU77 3.4 30.1 0.5 HG3 A:GLU77 3.5 30.2 0.5 OE2 A:GLU70 3.5 12.0 1.0 HA A:ILE73 3.5 13.9 1.0 H A:HIS71 3.5 14.8 1.0 HB3 A:ASN72 3.6 13.9 1.0 H1 A:HOH916 3.6 33.2 1.0 H A:ASN72 3.7 13.5 1.0 CG A:GLU80 3.7 17.5 1.0 HG3 A:GLU80 3.7 17.5 1.0 HA A:GLU70 3.9 15.2 1.0 CG A:GLU77 3.9 30.1 0.5 H1 A:HOH887 4.0 30.9 0.9 N A:LEU76 4.0 21.9 1.0 CA A:LEU76 4.1 24.8 1.0 N A:VAL75 4.1 17.4 1.0 HB2 A:GLU77 4.1 28.0 0.5 CA A:ASN72 4.1 15.4 1.0 N A:ASN72 4.1 13.5 1.0 N A:GLU77 4.2 25.2 1.0 HD21 A:LEU76 4.2 27.7 1.0 N A:ILE73 4.2 15.9 1.0 CA A:ILE73 4.2 13.9 1.0 CA A:VAL75 4.3 18.9 1.0 CB A:ASN72 4.3 13.9 1.0 OE1 A:GLU80 4.3 16.1 1.0 HB2 A:GLU77 4.4 28.0 0.5 CG A:GLU77 4.4 30.2 0.5 OE1 A:GLU77 4.4 35.2 0.5 OE2 A:GLU77 4.4 32.6 0.5 CG A:GLU70 4.5 16.5 1.0 HB A:VAL75 4.5 19.3 1.0 C A:ILE73 4.5 17.0 1.0 HB3 A:GLU70 4.5 16.4 1.0 O A:HOH916 4.5 33.2 1.0 N A:HIS71 4.5 14.8 1.0 C A:LEU76 4.6 25.6 1.0 H2 A:HOH887 4.6 30.9 0.9 O A:HOH887 4.7 30.9 0.9 CB A:GLU77 4.7 28.0 0.5 CB A:GLU77 4.7 28.0 0.5 CA A:GLU70 4.7 15.2 1.0 H2 A:HOH916 4.8 33.2 1.0 N A:ASP74 4.8 16.9 1.0 CB A:GLU70 4.8 16.4 1.0 H A:ASP74 4.8 16.9 1.0 HG2 A:GLU77 4.8 30.1 0.5 O A:ILE73 4.9 14.3 1.0 HG2 A:GLU70 4.9 16.5 1.0 CB A:VAL75 5.0 19.3 1.0 CD A:GLU77 5.0 31.4 0.5 H A:LEU76 5.0 21.9 1.0

T.R.Transue, J.M.Krahn, S.A.Gabel, E.F.Derose, R.E.London. X-Ray and uc(Nmr) Characterization of Covalent Complexes of Trypsin, Borate, and Alcohols. Biochemistry V. 43 2829 2004.
ISSN: ISSN 0006-2960
PubMed: 15005618
DOI: 10.1021/BI035782Y