Calcium in PDB 4k20: Crystal Structure of Canavalia Boliviana Lectin

The structure of Crystal Structure of Canavalia Boliviana Lectin, PDB code: 4k20 was solved by R.Viertlmayr, G.A.Bezerra, T.R.Moura, P.Delatorre, B.A.M.Rocha, B.S.Cavada, K.Gruber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.18 / 3.40
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	71.630, 71.630, 167.791, 90.00, 90.00, 120.00
R / Rfree (%)	19.3 / 26.3

The structure of Crystal Structure of Canavalia Boliviana Lectin also contains other interesting chemical elements:

Manganese

(Mn)

2 atoms

The binding sites of Calcium atom in the Crystal Structure of Canavalia Boliviana Lectin (pdb code 4k20). 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 Canavalia Boliviana Lectin, PDB code: 4k20:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of Canavalia Boliviana Lectin


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 Canavalia Boliviana Lectin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca302 b:70.9 occ:1.00 OD1 A:ASP10 2.6 95.7 1.0 OD1 A:ASN14 2.6 94.1 1.0 O A:TYR12 2.9 75.8 1.0 OD2 A:ASP10 3.0 62.3 1.0 OD2 A:ASP19 3.1 80.8 1.0 CG A:ASP10 3.1 78.8 1.0 OD1 A:ASP208 3.5 0.8 1.0 CG A:ASN14 3.8 97.5 1.0 O A:ARG228 3.9 81.4 1.0 O A:ASP208 3.9 81.3 1.0 C A:TYR12 4.0 94.6 1.0 CA A:ARG228 4.0 96.6 1.0 CB A:ARG228 4.1 0.9 1.0 CG A:ASP19 4.2 97.5 1.0 CB A:ASP208 4.3 89.2 1.0 CG A:ASP208 4.3 0.9 1.0 C A:ARG228 4.4 83.4 1.0 CB A:TYR12 4.5 92.9 1.0 CB A:ASP10 4.5 53.1 1.0 CA A:TYR12 4.6 87.3 1.0 N A:TYR12 4.6 82.7 1.0 CB A:ASN14 4.6 98.6 1.0 N A:ASN14 4.6 0.0 1.0 CD1 A:TYR12 4.7 0.5 1.0 OD1 A:ASP19 4.7 0.1 1.0 C A:ASP208 4.8 84.4 1.0 CD1 A:ILE17 4.8 0.7 1.0 ND2 A:ASN14 4.8 0.9 1.0 CA A:ASP208 4.9 94.5 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Canavalia Boliviana Lectin


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 Canavalia Boliviana Lectin within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca302 b:83.5 occ:1.00 OD1 B:ASN14 2.8 0.1 1.0 OD1 B:ASP10 2.8 95.1 1.0 OD2 B:ASP10 3.0 69.9 1.0 OD2 B:ASP19 3.1 87.8 1.0 O B:TYR12 3.1 76.6 1.0 CG B:ASP10 3.2 82.7 1.0 O B:ARG228 3.6 91.7 1.0 OD1 B:ASP208 3.7 0.4 1.0 CA B:ARG228 3.9 95.8 1.0 CB B:ARG228 3.9 0.7 1.0 CG B:ASN14 4.0 0.1 1.0 O B:ASP208 4.1 98.8 1.0 C B:ARG228 4.2 88.7 1.0 CG B:ASP19 4.2 0.3 1.0 C B:TYR12 4.3 0.5 1.0 CB B:ASP208 4.3 93.1 1.0 CG B:ASP208 4.5 0.5 1.0 CD1 B:ILE17 4.6 0.8 1.0 CB B:ASP10 4.6 61.1 1.0 OD1 B:ASP19 4.6 0.1 1.0 N B:ASN14 4.7 0.8 1.0 CB B:ASN14 4.7 0.6 1.0 CB B:TYR12 4.8 96.4 1.0 MN B:MN301 4.9 77.4 1.0 CA B:TYR12 4.9 97.1 1.0 C B:ASP208 4.9 93.4 1.0 CD2 B:LEU230 4.9 75.2 1.0 CG B:LEU230 4.9 78.1 1.0 N B:TYR12 5.0 91.2 1.0 ND2 B:ASN14 5.0 0.3 1.0 CD1 B:TYR12 5.0 0.9 1.0 CD1 B:LEU230 5.0 70.8 1.0

G.A.Bezerra, R.Viertlmayr, T.R.Moura, P.Delatorre, B.A.Rocha, K.S.Do Nascimento, J.G.Figueiredo, I.G.Bezerra, C.S.Teixeira, R.C.Simoes, C.S.Nagano, N.M.De Alencar, K.Gruber, B.S.Cavada. Structural Studies of An Anti-Inflammatory Lectin From Canavalia Boliviana Seeds in Complex with Dimannosides. Plos One V. 9 97015 2014.
ISSN: ESSN 1932-6203
PubMed: 24865454
DOI: 10.1371/JOURNAL.PONE.0097015