Calcium in PDB 2qyi: Crystal Structure of A Binary Complex Between An Engineered Trypsin Inhibitor and Bovine Trypsin

The structure of Crystal Structure of A Binary Complex Between An Engineered Trypsin Inhibitor and Bovine Trypsin, PDB code: 2qyi was solved by S.Khamrui, J.Dasgupta, J.K.Dattagupta, U.Sen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	143.694, 77.437, 72.907, 90.00, 103.00, 90.00
R / Rfree (%)	20.8 / 26.8

The structure of Crystal Structure of A Binary Complex Between An Engineered Trypsin Inhibitor and Bovine Trypsin also contains other interesting chemical elements:

Nickel

(Ni)

1 atom

The binding sites of Calcium atom in the Crystal Structure of A Binary Complex Between An Engineered Trypsin Inhibitor and Bovine Trypsin (pdb code 2qyi). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of A Binary Complex Between An Engineered Trypsin Inhibitor and Bovine Trypsin, PDB code: 2qyi:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of A Binary Complex Between An Engineered Trypsin Inhibitor and Bovine 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 A Binary Complex Between An Engineered Trypsin Inhibitor and Bovine Trypsin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca991 b:39.0 occ:1.00 OE1 A:GLU70 2.2 32.4 1.0 O A:VAL75 2.4 35.8 1.0 O A:ASN72 2.4 36.2 1.0 OE2 A:GLU80 2.6 40.1 1.0 CD A:GLU70 3.1 30.0 1.0 OE2 A:GLU70 3.3 30.0 1.0 CD A:GLU80 3.4 36.1 1.0 C A:VAL75 3.5 34.6 1.0 CG A:GLU80 3.5 36.4 1.0 C A:ASN72 3.6 33.3 1.0 CA A:VAL76 4.1 35.0 1.0 CA A:ILE73 4.2 33.5 1.0 N A:VAL76 4.2 36.2 1.0 N A:ILE73 4.3 34.5 1.0 O A:HOH1212 4.4 37.1 1.0 N A:VAL75 4.4 31.1 1.0 C A:ILE73 4.4 31.3 1.0 CG A:GLU70 4.4 27.9 1.0 N A:GLU77 4.5 38.3 1.0 OE1 A:GLU80 4.5 35.0 1.0 OE1 A:GLU77 4.5 37.1 1.0 CA A:VAL75 4.6 33.0 1.0 N A:ASN72 4.6 29.0 1.0 O A:ILE73 4.7 27.6 1.0 CA A:ASN72 4.7 29.9 1.0 C A:VAL76 4.7 37.8 1.0 CB A:GLU70 4.8 27.1 1.0 N A:ASP71 4.9 27.8 1.0 CA A:GLU70 4.9 28.7 1.0 N A:ASN74 4.9 31.3 1.0 CB A:ASN72 4.9 26.4 1.0 O A:HOH1082 5.0 18.4 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of A Binary Complex Between An Engineered Trypsin Inhibitor and Bovine Trypsin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of A Binary Complex Between An Engineered Trypsin Inhibitor and Bovine Trypsin within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca990 b:33.4 occ:1.00 OE2 C:GLU380 2.2 17.2 1.0 O C:VAL375 2.3 27.0 1.0 O C:ASN372 2.4 31.5 1.0 OE1 C:GLU370 2.5 30.9 1.0 CD C:GLU380 3.3 16.0 1.0 CD C:GLU370 3.3 32.2 1.0 C C:ASN372 3.5 32.2 1.0 C C:VAL375 3.5 27.4 1.0 CG C:GLU380 3.7 16.0 1.0 OE1 C:GLU377 3.8 36.7 1.0 OE2 C:GLU370 3.8 29.2 1.0 N C:GLU377 4.0 31.0 1.0 CA C:VAL376 4.2 31.4 1.0 N C:ASN372 4.2 32.3 1.0 N C:ILE373 4.2 28.0 1.0 CA C:ILE373 4.2 25.4 1.0 N C:VAL376 4.3 29.7 1.0 OE1 C:GLU380 4.4 24.0 1.0 N C:VAL375 4.4 26.0 1.0 CA C:ASN372 4.4 33.1 1.0 CG C:GLU370 4.4 30.0 1.0 N C:ASP371 4.5 30.4 1.0 CA C:VAL375 4.5 25.5 1.0 CD C:GLU377 4.6 35.3 1.0 C C:ILE373 4.6 26.1 1.0 CG C:GLU377 4.6 31.2 1.0 C C:VAL376 4.6 31.8 1.0 CB C:ASN372 4.7 36.5 1.0 CB C:GLU370 4.7 30.4 1.0 CA C:GLU370 4.8 30.6 1.0 CB C:GLU377 4.8 28.8 1.0 O C:HOH1121 4.9 30.0 1.0 N C:ASN374 4.9 26.7 1.0 C C:ASP371 5.0 31.1 1.0

U.Sen, S.Khamrui, J.Dasgupta, J.K.Dattagupta, U.Sen. N/A N/A.