Calcium in PDB 4n22: Crystal Structure of Protein Arginine Deiminase 2 (50 Um CA2+)

All present enzymatic activity of Crystal Structure of Protein Arginine Deiminase 2 (50 Um CA2+):
3.5.3.15;

The structure of Crystal Structure of Protein Arginine Deiminase 2 (50 Um CA2+), PDB code: 4n22 was solved by D.J.Slade, X.Zhang, P.Fang, C.J.Dreyton, Y.Zhang, M.L.Gross, M.Guo, S.A.Coonrod, P.R.Thompson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.08 / 1.89
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	201.823, 51.642, 75.756, 90.00, 105.54, 90.00
R / Rfree (%)	17 / 20.8

The binding sites of Calcium atom in the Crystal Structure of Protein Arginine Deiminase 2 (50 Um CA2+) (pdb code 4n22). 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 Protein Arginine Deiminase 2 (50 Um CA2+), PDB code: 4n22:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of Protein Arginine Deiminase 2 (50 Um CA2+)


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 Protein Arginine Deiminase 2 (50 Um CA2+) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca705 b:32.0 occ:1.00 O A:VAL129 2.1 23.0 1.0 OD1 A:ASP125 2.1 27.8 1.0 OD1 A:ASP123 2.2 23.4 1.0 OE1 A:GLU131 2.2 22.6 1.0 O A:HOH1249 2.4 24.5 1.0 OD1 A:ASP127 2.4 27.9 1.0 CG A:ASP125 3.1 27.1 1.0 CG A:ASP127 3.2 28.5 1.0 CG A:ASP123 3.2 21.6 1.0 C A:VAL129 3.3 19.8 1.0 CD A:GLU131 3.3 28.3 1.0 OD2 A:ASP125 3.5 26.4 1.0 OD2 A:ASP127 3.5 37.9 1.0 N A:VAL129 3.7 24.3 1.0 CA A:ASP123 3.8 19.6 1.0 CB A:ASP123 3.8 15.8 1.0 CA A:VAL129 4.0 25.2 1.0 OE2 A:GLU131 4.0 22.7 1.0 N A:GLU131 4.0 23.3 1.0 N A:ASP127 4.0 29.7 1.0 OD2 A:ASP123 4.2 25.4 1.0 CB A:GLU131 4.2 22.8 1.0 CB A:VAL129 4.2 31.2 1.0 N A:VAL130 4.3 20.7 1.0 N A:ASP125 4.3 21.8 1.0 N A:ARG126 4.3 24.2 1.0 CB A:ASP127 4.4 27.4 1.0 CG A:GLU131 4.4 20.6 1.0 C A:ASP123 4.4 26.7 1.0 CB A:ASP125 4.4 26.8 1.0 CA A:VAL130 4.4 22.7 1.0 N A:GLY128 4.5 29.5 1.0 CA A:ASP127 4.5 29.0 1.0 C A:ASP125 4.6 24.9 1.0 O A:HOH1257 4.6 36.9 1.0 N A:ALA124 4.6 24.8 1.0 CA A:ASP125 4.6 26.3 1.0 C A:VAL130 4.7 25.0 1.0 CA A:GLU131 4.7 24.8 1.0 C A:ASP127 4.7 30.9 1.0 C A:GLY128 4.9 31.1 1.0 CG1 A:VAL129 4.9 34.5 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Protein Arginine Deiminase 2 (50 Um CA2+)


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 Protein Arginine Deiminase 2 (50 Um CA2+) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca706 b:38.4 occ:1.00 O A:PHE408 2.3 19.7 1.0 O A:HOH1165 2.4 42.0 1.0 O A:LEU411 2.5 26.6 1.0 O A:HOH1248 2.5 40.4 1.0 OE2 A:GLU354 2.5 25.0 1.0 O A:HOH1013 2.6 34.3 1.0 C A:PHE408 3.5 15.2 1.0 CD A:GLU354 3.6 28.3 1.0 C A:LEU411 3.6 25.3 1.0 OE1 A:GLU354 3.9 34.5 1.0 O A:HOH1308 4.3 47.1 1.0 CB A:PHE408 4.3 17.0 1.0 N A:GLY409 4.3 14.6 1.0 CB A:LEU411 4.3 24.1 1.0 CA A:LEU411 4.3 18.3 1.0 CA A:PHE408 4.4 13.7 1.0 N A:LEU411 4.4 15.3 1.0 CA A:GLY409 4.5 16.3 1.0 O A:GLN350 4.7 26.4 1.0 N A:GLU412 4.7 16.6 1.0 C1 A:GOL704 4.7 44.7 1.0 C A:GLY409 4.8 22.4 1.0 CA A:GLU412 4.9 17.6 1.0 CG A:GLU354 4.9 17.4 1.0 CG A:LEU411 5.0 32.8 1.0 CG A:GLU412 5.0 24.9 1.0

D.J.Slade, P.Fang, C.J.Dreyton, Y.Zhang, J.Furhmann, D.Rempel, B.D.Bax, S.A.Coonrod, H.D.Lewis, M.Guo, M.L.Gross, P.R.Thompson. Protein Arginine Deiminase 2 Binds Calcium in An Ordered Fashion: Implications For Inhibitor Design. Acs Chem.Biol. 2015.
ISSN: ESSN 1554-8937
PubMed: 25621824
DOI: 10.1021/CB500933J