Calcium in PDB 4cj0: Crystal Structure of Celd in Complex with Affitin E12

All present enzymatic activity of Crystal Structure of Celd in Complex with Affitin E12:
3.2.1.4;

The structure of Crystal Structure of Celd in Complex with Affitin E12, PDB code: 4cj0 was solved by A.Correa, S.Pacheco, A.E.Mechaly, G.Obal, G.Behar, B.Mouratou, P.Oppezzo, P.M.Alzari, F.Pecorari, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.85 / 1.10
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	87.633, 87.633, 97.426, 90.00, 90.00, 90.00
R / Rfree (%)	10.679 / 12.546

The structure of Crystal Structure of Celd in Complex with Affitin E12 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Calcium atom in the Crystal Structure of Celd in Complex with Affitin E12 (pdb code 4cj0). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Crystal Structure of Celd in Complex with Affitin E12, PDB code: 4cj0:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Crystal Structure of Celd in Complex with Affitin E12


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 Celd in Complex with Affitin E12 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1576 b:5.2 occ:1.00 O A:HOH2602 2.4 6.2 1.0 O A:SER358 2.4 6.3 1.0 OD1 A:ASP361 2.5 6.5 1.0 O A:ASP401 2.5 5.2 1.0 OG1 A:THR356 2.5 5.7 1.0 OD1 A:ASP362 2.5 5.4 1.0 OD2 A:ASP361 2.5 5.9 1.0 O A:HOH2603 2.5 8.5 1.0 CG A:ASP361 2.9 5.2 1.0 C A:ASP401 3.5 4.7 1.0 CG A:ASP362 3.5 4.8 1.0 C A:SER358 3.6 6.0 1.0 CB A:THR356 3.6 5.4 1.0 CG2 A:THR356 3.8 6.5 1.0 OD2 A:ASP362 3.9 5.7 1.0 OD1 A:ASP401 4.2 5.7 1.0 CA A:ASP401 4.3 4.9 1.0 CB A:ASP361 4.4 5.7 1.0 N A:SER358 4.4 6.2 1.0 N A:ASN402 4.4 4.5 1.0 CA A:SER358 4.5 6.8 1.0 N A:ASP359 4.5 6.3 1.0 CA A:ASP359 4.6 6.2 1.0 CA A:ASN402 4.6 5.1 1.0 N A:ASP362 4.6 4.7 1.0 O A:TRP400 4.7 5.2 1.0 O A:HOH2315 4.8 26.1 1.0 CA A:THR356 4.8 5.3 1.0 CB A:ASP362 4.8 5.1 1.0 CG A:ASP401 4.9 6.0 1.0 CB A:SER358 4.9 9.4 1.0 N A:ASP361 5.0 6.0 1.0 C A:THR356 5.0 5.7 1.0

Calcium binding site 2 out of 3 in the Crystal Structure of Celd in Complex with Affitin E12


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 Celd in Complex with Affitin E12 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1577 b:6.8 occ:1.00 OD2 A:ASP246 2.2 6.9 1.0 OD1 A:ASP243 2.3 7.2 1.0 O A:ILE241 2.3 7.5 1.0 OD1 A:ASN239 2.3 7.9 1.0 O A:HOH2458 2.3 10.0 1.0 O A:GLU236 2.4 7.4 1.0 CG A:ASN239 3.4 8.3 1.0 CG A:ASP246 3.4 6.7 1.0 C A:GLU236 3.5 7.4 1.0 CG A:ASP243 3.5 6.5 1.0 C A:ILE241 3.5 7.7 1.0 N A:ASP243 3.8 5.7 1.0 CA A:ASP243 3.9 4.9 1.0 ND2 A:ASN239 4.0 8.4 1.0 OD1 A:ASP246 4.0 7.7 1.0 C A:PRO242 4.1 5.7 1.0 N A:ILE241 4.1 9.7 1.0 CA A:LYS237 4.1 8.7 1.0 N A:ASN239 4.2 10.8 1.0 CA A:ILE241 4.2 9.4 1.0 N A:LYS237 4.2 8.4 1.0 O A:ASN239 4.3 12.0 1.0 C A:LYS237 4.3 10.0 1.0 CB A:GLU236 4.3 7.6 1.0 CB A:ASP243 4.3 5.8 1.0 C A:ASN239 4.4 10.4 1.0 O A:PRO242 4.4 5.8 1.0 CB A:ILE241 4.4 9.0 1.0 OD2 A:ASP243 4.5 8.7 1.0 N A:PRO242 4.5 7.2 1.0 CA A:GLU236 4.5 7.2 1.0 CA A:ASN239 4.5 10.5 1.0 O A:LYS237 4.5 11.4 1.0 CB A:ASN239 4.5 9.4 1.0 CB A:ASP246 4.6 5.3 1.0 CA A:PRO242 4.6 6.5 1.0 O A:HOH2189 4.6 33.6 1.0 N A:ASN238 4.7 10.3 1.0 O A:HOH2444 4.8 11.2 1.0 CD1 A:ILE234 5.0 8.2 1.0

Calcium binding site 3 out of 3 in the Crystal Structure of Celd in Complex with Affitin E12


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of Celd in Complex with Affitin E12 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1578 b:6.7 occ:1.00 O A:SER520 2.3 7.1 1.0 O A:ILE525 2.3 6.5 1.0 OD1 A:ASP523 2.4 6.8 1.0 O A:HOH2778 2.4 8.6 1.0 O A:HOH2776 2.4 14.3 1.0 O A:HOH2777 2.4 7.2 1.0 O A:HOH2779 2.5 13.8 1.0 C A:SER520 3.4 5.7 1.0 CG A:ASP523 3.4 6.7 1.0 C A:ILE525 3.5 5.8 1.0 OD2 A:ASP523 3.9 8.2 1.0 N A:ILE525 3.9 7.7 1.0 O A:HOH2786 3.9 32.4 1.0 CA A:SER520 4.0 5.9 1.0 CA A:ILE525 4.1 6.5 1.0 O A:GLU527 4.3 6.1 1.0 O A:TRP526 4.3 6.1 1.0 CB A:ILE525 4.5 7.2 1.0 O A:HOH2771 4.5 10.7 1.0 O A:ASP523 4.5 10.6 1.0 N A:GLY521 4.5 6.1 1.0 N A:TRP526 4.5 5.9 1.0 C A:TRP526 4.5 5.3 1.0 CB A:SER520 4.6 6.1 1.0 C A:ASP523 4.6 8.8 1.0 N A:ASP523 4.7 6.8 1.0 CB A:ASP523 4.7 7.2 1.0 CA A:TRP526 4.7 5.6 1.0 O A:ARG519 4.7 6.6 1.0 CA A:GLY521 4.8 6.8 1.0 C A:GLU527 4.8 5.4 1.0 CA A:ASP523 4.9 7.2 1.0 C A:GLY521 4.9 7.0 1.0

A.Correa, S.Pacheco, A.E.Mechaly, G.Obal, G.Behar, B.Mouratou, P.Oppezzo, P.M.Alzari, F.Pecorari. Potent and Specific Inhibition of Glycosidases By Small Artificial Binding Proteins (Affitins) Plos One V. 9 97438 2014.
ISSN: ISSN 1932-6203
PubMed: 24823716
DOI: 10.1371/JOURNAL.PONE.0097438