Calcium in PDB 1jui: Concanavalin A-Carbohydrate Mimicking 10-Mer Peptide Complex

The structure of Concanavalin A-Carbohydrate Mimicking 10-Mer Peptide Complex, PDB code: 1jui was solved by D.Jain, K.J.Kaur, D.M.Salunke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 2.75
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	102.970, 118.330, 253.600, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 22.2

The structure of Concanavalin A-Carbohydrate Mimicking 10-Mer Peptide Complex also contains other interesting chemical elements:

Manganese

(Mn)

4 atoms

The binding sites of Calcium atom in the Concanavalin A-Carbohydrate Mimicking 10-Mer Peptide Complex (pdb code 1jui). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Concanavalin A-Carbohydrate Mimicking 10-Mer Peptide Complex, PDB code: 1jui:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Concanavalin A-Carbohydrate Mimicking 10-Mer Peptide Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Concanavalin A-Carbohydrate Mimicking 10-Mer Peptide Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca402 b:33.1 occ:1.00 OD2 A:ASP19 2.3 44.2 1.0 O A:TYR12 2.4 24.7 1.0 OD1 A:ASP10 2.4 24.8 1.0 O A:HOH405 2.5 22.6 1.0 O A:HOH431 2.5 51.0 1.0 OD2 A:ASP10 2.7 24.8 1.0 OD1 A:ASN14 2.8 24.3 1.0 CG A:ASP10 2.9 24.8 1.0 CG A:ASP19 3.5 44.2 1.0 CG A:ASN14 3.5 24.3 1.0 C A:TYR12 3.6 24.7 1.0 CB A:ASN14 3.9 24.3 1.0 N A:ASN14 3.9 24.0 1.0 OD1 A:ASP19 4.1 44.2 1.0 CB A:ASP10 4.4 24.8 1.0 CA A:TYR12 4.4 24.7 1.0 ND2 A:ASN14 4.5 24.3 1.0 N A:PRO13 4.5 25.3 1.0 MN A:MN401 4.5 33.1 1.0 N A:TYR12 4.5 24.7 1.0 CA A:ASN14 4.6 24.0 1.0 CB A:ASP19 4.6 44.2 1.0 CB A:TYR12 4.6 24.6 1.0 CA A:PRO13 4.6 25.3 1.0 O A:ASP208 4.6 25.3 1.0 C A:PRO13 4.7 25.3 1.0 OD2 A:ASP208 4.7 25.6 1.0 O A:HOH440 4.7 37.8 1.0 O A:ARG228 4.8 15.3 1.0 CA A:ARG228 4.8 15.3 1.0 CE1 A:HIS24 4.9 33.5 1.0 CD1 A:TYR12 4.9 24.6 1.0 CB A:ARG228 4.9 38.9 1.0

Calcium binding site 2 out of 4 in the Concanavalin A-Carbohydrate Mimicking 10-Mer Peptide Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Concanavalin A-Carbohydrate Mimicking 10-Mer Peptide Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca404 b:33.1 occ:1.00 O B:TYR12 2.4 31.5 1.0 OD1 B:ASN14 2.4 39.8 1.0 OD2 B:ASP19 2.5 43.3 1.0 OD1 B:ASP10 2.5 34.1 1.0 OD2 B:ASP10 2.6 34.1 1.0 CG B:ASP10 2.9 34.1 1.0 O B:HOH412 3.3 55.2 1.0 CG B:ASN14 3.6 39.8 1.0 CG B:ASP19 3.6 43.3 1.0 C B:TYR12 3.6 31.5 1.0 OD1 B:ASP19 4.0 43.3 1.0 N B:ASN14 4.1 41.3 1.0 CB B:ASN14 4.2 39.8 1.0 CB B:ASP10 4.4 34.1 1.0 CA B:TYR12 4.5 31.5 1.0 O B:ASP208 4.5 38.2 1.0 MN B:MN403 4.5 33.1 1.0 N B:TYR12 4.5 31.5 1.0 CA B:PRO13 4.6 41.1 1.0 N B:PRO13 4.6 41.1 1.0 OD2 B:ASP208 4.6 40.5 1.0 CB B:TYR12 4.6 39.1 1.0 ND2 B:ASN14 4.6 39.8 1.0 O B:ARG228 4.7 41.0 1.0 C B:PRO13 4.7 41.1 1.0 CA B:ARG228 4.7 41.0 1.0 CB B:ASP19 4.8 43.3 1.0 CE1 B:HIS24 4.8 40.4 1.0 CA B:ASN14 4.8 41.3 1.0 CB B:ARG228 4.8 58.5 1.0 CD1 B:TYR12 4.8 39.1 1.0

Calcium binding site 3 out of 4 in the Concanavalin A-Carbohydrate Mimicking 10-Mer Peptide Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Concanavalin A-Carbohydrate Mimicking 10-Mer Peptide Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca406 b:33.1 occ:1.00 OD2 C:ASP19 2.3 48.2 1.0 O C:TYR12 2.5 37.8 1.0 OD1 C:ASP10 2.5 30.9 1.0 OD2 C:ASP10 2.6 30.9 1.0 OD1 C:ASN14 2.9 47.8 1.0 CG C:ASP10 2.9 30.9 1.0 CG C:ASP19 3.5 48.2 1.0 CG C:ASN14 3.5 47.8 1.0 C C:TYR12 3.7 37.8 1.0 CB C:ASN14 3.9 47.8 1.0 N C:ASN14 4.0 49.5 1.0 OD1 C:ASP19 4.1 48.2 1.0 CB C:ASP10 4.4 30.9 1.0 MN C:MN405 4.4 33.1 1.0 ND2 C:ASN14 4.5 47.8 1.0 CA C:TYR12 4.5 37.8 1.0 N C:TYR12 4.6 37.8 1.0 O C:ASP208 4.6 33.0 1.0 N C:PRO13 4.6 29.4 1.0 CA C:ASN14 4.6 49.5 1.0 CB C:ASP19 4.7 48.2 1.0 O C:ARG228 4.7 41.6 1.0 O C:HOH441 4.7 32.0 1.0 OD2 C:ASP208 4.7 34.9 1.0 CA C:PRO13 4.7 29.4 1.0 CB C:TYR12 4.8 35.5 1.0 C C:PRO13 4.8 29.4 1.0 CA C:ARG228 4.8 41.6 1.0 CE1 C:HIS24 4.9 26.3 1.0 CB C:ARG228 5.0 67.8 1.0

Calcium binding site 4 out of 4 in the Concanavalin A-Carbohydrate Mimicking 10-Mer Peptide Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Concanavalin A-Carbohydrate Mimicking 10-Mer Peptide Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca408 b:33.1 occ:1.00 OD1 D:ASN14 2.4 35.8 1.0 O D:TYR12 2.4 23.0 1.0 OD2 D:ASP19 2.5 31.6 1.0 OD1 D:ASP10 2.5 16.3 1.0 OD2 D:ASP10 2.6 16.3 1.0 CG D:ASP10 2.9 16.3 1.0 O D:HOH461 3.1 46.9 1.0 CG D:ASN14 3.6 35.8 1.0 CG D:ASP19 3.6 31.6 1.0 C D:TYR12 3.6 23.0 1.0 OD1 D:ASP19 4.0 31.6 1.0 N D:ASN14 4.1 29.8 1.0 CB D:ASN14 4.2 35.8 1.0 CB D:ASP10 4.4 16.3 1.0 CA D:TYR12 4.5 23.0 1.0 O D:ASP208 4.5 24.6 1.0 N D:TYR12 4.5 23.0 1.0 MN D:MN407 4.5 33.1 1.0 CA D:PRO13 4.6 30.3 1.0 OD2 D:ASP208 4.6 26.2 1.0 N D:PRO13 4.6 30.3 1.0 ND2 D:ASN14 4.6 35.8 1.0 CB D:TYR12 4.6 27.7 1.0 C D:PRO13 4.7 30.3 1.0 O D:ARG228 4.7 22.8 1.0 CA D:ARG228 4.7 22.8 1.0 CB D:ARG228 4.8 40.6 1.0 CB D:ASP19 4.8 31.6 1.0 CA D:ASN14 4.8 29.8 1.0 CE1 D:HIS24 4.8 30.2 1.0 CD1 D:TYR12 4.9 27.7 1.0

D.Jain, K.J.Kaur, D.M.Salunke. Plasticity in Protein-Peptide Recognition: Crystal Structures of Two Different Peptides Bound to Concanavalin A. Biophys.J. V. 80 2912 2001.
ISSN: ISSN 0006-3495
PubMed: 11371463