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Calcium in PDB 3aau: Bovine Beta-Trypsin Bound to Meta-Diguanidino Schiff Base Copper (II) Chelate

Enzymatic activity of Bovine Beta-Trypsin Bound to Meta-Diguanidino Schiff Base Copper (II) Chelate

All present enzymatic activity of Bovine Beta-Trypsin Bound to Meta-Diguanidino Schiff Base Copper (II) Chelate:
3.4.21.4;

Protein crystallography data

The structure of Bovine Beta-Trypsin Bound to Meta-Diguanidino Schiff Base Copper (II) Chelate, PDB code: 3aau was solved by D.Iyaguchi, S.Kawano, E.Toyota, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.76 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 54.183, 58.435, 66.498, 90.00, 90.00, 90.00
R / Rfree (%) 17.3 / 20.2

Other elements in 3aau:

The structure of Bovine Beta-Trypsin Bound to Meta-Diguanidino Schiff Base Copper (II) Chelate also contains other interesting chemical elements:

Copper (Cu) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Bovine Beta-Trypsin Bound to Meta-Diguanidino Schiff Base Copper (II) Chelate (pdb code 3aau). 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 Beta-Trypsin Bound to Meta-Diguanidino Schiff Base Copper (II) Chelate, PDB code: 3aau:

Calcium binding site 1 out of 1 in 3aau

Go back to Calcium Binding Sites List in 3aau
Calcium binding site 1 out of 1 in the Bovine Beta-Trypsin Bound to Meta-Diguanidino Schiff Base Copper (II) Chelate


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Bovine Beta-Trypsin Bound to Meta-Diguanidino Schiff Base Copper (II) Chelate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca2001

b:12.7
occ:1.00
 OE1 A:GLU52 2.2 13.1 1.0
OE2 A:GLU62 2.3 12.6 1.0
O A:VAL57 2.3 12.0 1.0
O A:ASN54 2.4 11.8 1.0
O A:HOH272 2.4 16.1 1.0
O A:HOH260 2.4 12.9 1.0
CD A:GLU52 3.3 12.8 1.0
CD A:GLU62 3.3 12.7 1.0
C A:VAL57 3.4 12.4 1.0
C A:ASN54 3.5 11.8 1.0
CG A:GLU62 3.6 14.2 1.0
OE2 A:GLU52 3.7 11.8 1.0
CA A:VAL58 4.0 14.3 1.0
N A:GLU59 4.1 14.1 1.0
N A:VAL58 4.1 12.6 1.0
N A:VAL57 4.2 11.5 1.0
CA A:ILE55 4.3 11.5 1.0
OE1 A:GLU59 4.3 15.7 1.0
N A:ILE55 4.3 11.2 1.0
O A:HOH273 4.4 14.0 1.0
N A:ASN54 4.4 11.3 1.0
CA A:VAL57 4.4 11.3 1.0
OE1 A:GLU62 4.4 12.8 1.0
CG A:GLU59 4.5 14.8 1.0
CA A:ASN54 4.5 11.7 1.0
C A:VAL58 4.5 15.2 1.0
N A:ASP53 4.6 12.2 1.0
C A:ILE55 4.6 13.0 1.0
CG A:GLU52 4.6 11.8 1.0
O A:HOH440 4.7 29.9 1.0
CA A:GLU52 4.8 12.0 1.0
CB A:GLU59 4.8 15.9 1.0
CD A:GLU59 4.8 18.2 1.0
CB A:ASN54 4.8 13.2 1.0
N A:ASN56 4.9 11.3 1.0
CB A:GLU52 4.9 13.1 1.0
O A:ILE55 5.0 13.2 1.0

Reference:

D.Iyaguchi, S.Kawano, K.Takada, E.Toyota. Structural Basis For the Design of Novel Schiff Base Metal Chelate Inhibitors of Trypsin Bioorg.Med.Chem. V. 18 2076 2010.
ISSN: ISSN 0968-0896
PubMed: 20202854
DOI: 10.1016/J.BMC.2010.02.016
Page generated: Tue Jul 8 10:45:31 2025

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