Calcium in PDB 2zfs: Exploring Trypsin S3 Pocket

All present enzymatic activity of Exploring Trypsin S3 Pocket:
3.4.21.4;

The structure of Exploring Trypsin S3 Pocket, PDB code: 2zfs was solved by T.Brandt, B.Baum, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.51
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	54.600, 54.600, 108.400, 90.00, 90.00, 120.00
R / Rfree (%)	13.3 / 19.1

The binding sites of Calcium atom in the Exploring Trypsin S3 Pocket (pdb code 2zfs). 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 Exploring Trypsin S3 Pocket, PDB code: 2zfs:

Calcium binding site 1 out of 1 in the Exploring Trypsin S3 Pocket


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Exploring Trypsin S3 Pocket within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca601 b:24.4 occ:1.00 OE2 A:GLU70 2.3 23.9 1.0 O A:VAL75 2.3 23.6 1.0 O A:ASN72 2.3 26.1 1.0 O A:HOH1008 2.3 24.8 1.0 OE2 A:GLU80 2.4 24.6 1.0 O A:HOH1002 2.4 22.7 1.0 CD A:GLU70 3.4 23.4 1.0 C A:VAL75 3.4 22.4 1.0 C A:ASN72 3.4 25.3 1.0 CD A:GLU80 3.5 26.1 1.0 OE1 A:GLU70 3.7 24.1 1.0 CG A:GLU80 3.9 24.6 1.0 CA A:VAL76 4.1 24.9 1.0 N A:GLU77 4.2 25.0 1.0 CA A:ILE73 4.2 24.8 1.0 N A:VAL76 4.2 24.6 1.0 N A:VAL75 4.2 23.4 1.0 N A:ILE73 4.2 24.4 1.0 OE2 A:GLU77 4.3 27.7 1.0 N A:ASN72 4.4 24.4 1.0 CA A:VAL75 4.4 21.9 1.0 CA A:ASN72 4.4 24.7 1.0 C A:ILE73 4.4 22.3 1.0 CG A:GLU77 4.5 26.7 1.0 O A:HOH1049 4.5 29.3 1.0 OE1 A:GLU80 4.5 26.0 1.0 N A:ASP71 4.5 24.2 1.0 C A:VAL76 4.6 25.1 1.0 CG A:GLU70 4.7 23.1 1.0 CA A:GLU70 4.8 23.7 1.0 O A:DMS701 4.8 36.5 1.0 N A:ASN74 4.8 24.0 1.0 CB A:GLU77 4.8 26.0 1.0 CB A:ASN72 4.8 25.3 1.0 CD A:GLU77 4.8 27.3 1.0 O A:ILE73 4.8 25.2 1.0 CB A:GLU70 4.9 23.1 1.0 C A:ASP71 4.9 24.4 1.0

T.Brandt, N.Holzmann, L.Muley, M.Khayat, C.Wegscheid-Gerlach, B.Baum, A.Heine, D.Hangauer, G.Klebe. Congeneric But Still Distinct: How Closely Related Trypsin Ligands Exhibit Different Thermodynamic and Structural Properties J.Mol.Biol. V. 405 1170 2011.
ISSN: ISSN 0022-2836
PubMed: 21111747
DOI: 10.1016/J.JMB.2010.11.038