Calcium in PDB 1xui: Trypsin-Keto-Babim, Zn+2-Free, pH 8.2

All present enzymatic activity of Trypsin-Keto-Babim, Zn+2-Free, pH 8.2:
3.4.21.4;

The structure of Trypsin-Keto-Babim, Zn+2-Free, pH 8.2, PDB code: 1xui was solved by B.A.Katz, J.M.Clark, J.S.Finer-Moore, T.E.Jenkins, C.R.Johnson, M.J.Rose, C.Luong, W.R.Moore, R.M.Stroud, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	N/A / 1.50
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	54.960, 54.960, 109.120, 90.00, 90.00, 120.00
R / Rfree (%)	19.2 / 22.3

The structure of Trypsin-Keto-Babim, Zn+2-Free, pH 8.2 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Calcium atom in the Trypsin-Keto-Babim, Zn+2-Free, pH 8.2 (pdb code 1xui). 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-Keto-Babim, Zn+2-Free, pH 8.2, PDB code: 1xui:

Calcium binding site 1 out of 1 in the Trypsin-Keto-Babim, Zn+2-Free, pH 8.2


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Trypsin-Keto-Babim, Zn+2-Free, pH 8.2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca247 b:32.9 occ:1.00 O A:VAL75 2.2 16.3 1.0 O A:ASN72 2.3 13.8 1.0 OE1 A:GLU70 2.4 14.5 1.0 O A:HOH309 2.4 15.3 1.0 O A:HOH271 2.4 10.7 1.0 OE2 A:GLU80 2.4 17.0 1.0 H1 A:HOH309 3.0 0.0 1.0 H1 A:HOH271 3.1 0.0 1.0 H2 A:HOH271 3.1 0.0 1.0 H2 A:HOH309 3.2 0.0 1.0 C A:VAL75 3.3 12.6 1.0 CD A:GLU70 3.3 16.4 1.0 H A:GLU77 3.4 0.0 1.0 CD A:GLU80 3.5 17.3 1.0 C A:ASN72 3.5 15.5 1.0 H A:VAL75 3.6 0.0 1.0 OE2 A:GLU70 3.6 18.4 1.0 H A:ASP71 3.8 0.0 1.0 CG A:GLU80 3.9 17.2 1.0 CA A:VAL76 3.9 17.9 1.0 N A:VAL76 4.0 15.3 1.0 N A:VAL75 4.0 13.4 1.0 N A:GLU77 4.1 21.6 1.0 OE1 A:GLU77 4.1 25.1 1.0 CA A:VAL75 4.2 15.5 1.0 CA A:ILE73 4.3 16.1 1.0 N A:ASN72 4.3 16.5 1.0 H A:ASN72 4.3 0.0 1.0 N A:ILE73 4.3 14.0 1.0 CA A:ASN72 4.4 15.1 1.0 O A:HOH267 4.4 21.4 1.0 CG A:GLU77 4.5 23.6 1.0 N A:ASP71 4.5 18.7 1.0 OE1 A:GLU80 4.5 17.5 1.0 C A:VAL76 4.5 21.5 1.0 C A:ILE73 4.6 17.4 1.0 CG A:GLU70 4.6 17.8 1.0 CB A:ASN72 4.7 17.8 1.0 O A:HOH299 4.7 23.8 1.0 CD A:GLU77 4.8 25.1 1.0 N A:ASN74 4.8 18.8 1.0 CA A:GLU70 4.8 16.9 1.0 CB A:VAL75 4.9 17.4 1.0 H A:VAL76 4.9 0.0 1.0 CB A:GLU77 4.9 22.0 1.0 C A:ASP71 4.9 19.0 1.0 O A:ILE73 4.9 13.5 1.0 H1 A:HOH267 4.9 0.0 1.0 CB A:GLU70 4.9 17.7 1.0 H A:ASN74 5.0 0.0 1.0

B.A.Katz, J.M.Clark, J.S.Finer-Moore, T.E.Jenkins, C.R.Johnson, M.J.Ross, C.Luong, W.R.Moore, R.M.Stroud. Design of Potent Selective Zinc-Mediated Serine Protease Inhibitors. Nature V. 391 608 1998.
ISSN: ISSN 0028-0836
PubMed: 9468142
DOI: 10.1038/35422