Calcium in PDB 2a31: Trypsin in Complex with Borate

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

The structure of Trypsin in Complex with Borate, PDB code: 2a31 was solved by T.R.Transue, S.A.Gabel, R.E.London, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.90 / 1.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.304, 53.446, 46.466, 90.00, 90.00, 90.00
R / Rfree (%)	14 / 16.2

The structure of Trypsin in Complex with Borate also contains other interesting chemical elements:

Magnesium	(Mg)	3 atoms
Sodium	(Na)	1 atom

The binding sites of Calcium atom in the Trypsin in Complex with Borate (pdb code 2a31). 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 in Complex with Borate, PDB code: 2a31:

Calcium binding site 1 out of 1 in the Trypsin in Complex with Borate


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Trypsin in Complex with Borate within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca502 b:8.2 occ:0.40 MG A:MG503 0.5 9.0 0.6 H2 A:HOH975 1.6 9.8 0.9 O A:HOH975 2.0 9.9 0.9 H1 A:HOH975 2.0 10.4 0.9 O A:VAL75 2.1 11.8 1.0 O A:ASN72 2.1 10.1 1.0 OE1 A:GLU70 2.1 9.3 1.0 O A:HOH1215 2.3 3.7 0.3 OE2 A:GLU80 2.3 12.4 1.0 H2 A:HOH1215 2.5 2.5 0.3 OE1 A:GLU77 2.5 20.1 0.7 H1 A:HOH1215 3.1 2.2 0.3 C A:VAL75 3.2 11.2 1.0 CD A:GLU70 3.2 10.1 1.0 HG3 A:GLU77 3.2 38.2 0.7 HA A:LEU76 3.2 17.1 1.0 C A:ASN72 3.2 9.3 1.0 HA A:ILE73 3.3 8.3 1.0 HG2 A:GLU80 3.3 10.1 1.0 CD A:GLU80 3.4 12.4 1.0 H A:GLU77 3.4 15.3 1.0 H A:VAL75 3.4 9.3 1.0 CD A:GLU77 3.4 15.7 0.7 OE2 A:GLU70 3.5 9.6 1.0 H1 A:HOH1039 3.6 17.6 0.9 HB3 A:ASN72 3.7 8.7 1.0 CG A:GLU80 3.8 10.2 1.0 HG3 A:GLU80 3.8 10.1 1.0 H A:HIS71 3.8 8.8 1.0 HG3 A:GLU77 3.8 6.2 0.3 CG A:GLU77 3.8 37.1 0.7 H1 A:HOH1004 3.9 11.3 0.7 N A:LEU76 3.9 12.9 1.0 H A:ASN72 4.0 9.1 1.0 N A:VAL75 4.0 9.4 1.0 CA A:LEU76 4.0 17.5 1.0 HA A:GLU70 4.0 8.0 1.0 N A:ILE73 4.1 8.8 1.0 CA A:ILE73 4.1 8.8 1.0 H2 A:HOH1039 4.1 16.9 0.9 HB2 A:GLU77 4.1 23.3 0.3 HD12 A:LEU76 4.2 19.2 1.0 CA A:VAL75 4.2 11.3 1.0 N A:GLU77 4.2 15.5 1.0 CA A:ASN72 4.2 8.3 1.0 H2 A:HOH1004 4.3 11.0 0.7 N A:ASN72 4.3 9.2 1.0 O A:HOH1039 4.3 17.7 0.9 C A:ILE73 4.3 11.4 1.0 HB3 A:GLU70 4.4 8.4 1.0 CB A:ASN72 4.5 9.0 1.0 OE1 A:GLU80 4.5 14.8 1.0 OE2 A:GLU77 4.5 16.8 0.7 OE1 A:GLU77 4.5 5.2 0.3 HB A:VAL75 4.5 10.1 1.0 O A:HOH1004 4.5 12.5 0.7 CG A:GLU70 4.6 9.2 1.0 C A:LEU76 4.6 17.4 1.0 HB2 A:GLU77 4.6 25.6 0.7 HG2 A:GLU77 4.6 38.2 0.7 CG A:GLU77 4.7 7.1 0.3 N A:ASP74 4.7 10.6 1.0 O A:ILE73 4.7 10.4 1.0 CB A:GLU77 4.7 25.6 0.7 N A:HIS71 4.8 8.1 1.0 H A:ASP74 4.8 10.2 1.0 CB A:GLU77 4.8 22.3 0.3 H1 A:HOH937 4.8 9.8 1.0 CB A:GLU70 4.8 8.1 1.0 CA A:GLU70 4.9 8.0 1.0 H A:LEU76 4.9 12.8 1.0 CB A:VAL75 4.9 10.2 1.0 HZ A:PHE82 5.0 10.1 1.0

T.R.Transue, S.A.Gabel, R.E.London. uc(Nmr) and Crystallographic Characterization of Adventitious Borate Binding By Trypsin. Bioconjug.Chem. V. 17 300 2006.
ISSN: ISSN 1043-1802
PubMed: 16536459
DOI: 10.1021/BC0502210