Manganese in PDB 4k1y: Crystal Structure of Canavalia Boliviana Lectin in Complex with MAN1- 3MAN-Ome

The structure of Crystal Structure of Canavalia Boliviana Lectin in Complex with MAN1- 3MAN-Ome, PDB code: 4k1y was solved by G.A.Bezerra, R.Viertlmayr, 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)	40.94 / 2.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	139.880, 95.660, 94.610, 90.00, 132.29, 90.00
R / Rfree (%)	20.4 / 22.8

The structure of Crystal Structure of Canavalia Boliviana Lectin in Complex with MAN1- 3MAN-Ome also contains other interesting chemical elements:

Cadmium	(Cd)	9 atoms
Calcium	(Ca)	4 atoms

The binding sites of Manganese atom in the Crystal Structure of Canavalia Boliviana Lectin in Complex with MAN1- 3MAN-Ome (pdb code 4k1y). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 4 binding sites of Manganese where determined in the Crystal Structure of Canavalia Boliviana Lectin in Complex with MAN1- 3MAN-Ome, PDB code: 4k1y:
Jump to Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 in the Crystal Structure of Canavalia Boliviana Lectin in Complex with MAN1- 3MAN-Ome


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of Canavalia Boliviana Lectin in Complex with MAN1- 3MAN-Ome within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn301 b:23.0 occ:1.00 NE2 A:HIS24 2.2 24.7 1.0 OD1 A:ASP19 2.2 31.5 1.0 OE2 A:GLU8 2.3 29.4 1.0 OD2 A:ASP10 2.6 26.7 1.0 O A:HOH417 2.6 27.3 1.0 CE1 A:HIS24 3.0 26.7 1.0 CG A:ASP19 3.0 30.5 1.0 CD A:GLU8 3.2 29.0 1.0 CD2 A:HIS24 3.3 23.1 1.0 OD2 A:ASP19 3.4 28.7 1.0 CG A:ASP10 3.5 22.7 1.0 OE1 A:GLU8 3.6 26.9 1.0 CB A:ASP10 3.9 23.3 1.0 OG A:SER34 3.9 24.8 1.0 CB A:ASP19 4.1 27.2 1.0 ND1 A:HIS24 4.2 21.2 1.0 O A:HOH445 4.2 27.9 1.0 CG A:HIS24 4.3 22.1 1.0 O A:HOH422 4.3 23.6 1.0 CG A:GLU8 4.4 27.5 1.0 O A:VAL32 4.5 28.4 1.0 OD1 A:ASP10 4.6 20.0 1.0 CA A:ASP19 4.7 29.1 1.0 CA A:CA302 4.7 29.6 1.0 CD A:PRO20 4.9 28.4 1.0

Manganese binding site 2 out of 4 in the Crystal Structure of Canavalia Boliviana Lectin in Complex with MAN1- 3MAN-Ome


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of Canavalia Boliviana Lectin in Complex with MAN1- 3MAN-Ome within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn301 b:23.0 occ:1.00 OE2 B:GLU8 2.3 30.9 1.0 NE2 B:HIS24 2.4 30.1 1.0 OD2 B:ASP10 2.5 29.2 1.0 OD1 B:ASP19 2.6 33.7 1.0 O B:HOH408 2.7 27.2 1.0 OE1 B:GLU8 2.8 36.7 1.0 OD2 B:ASP19 2.8 38.0 1.0 CD B:GLU8 2.9 34.6 1.0 CG B:ASP19 3.0 30.7 1.0 CE1 B:HIS24 3.3 32.5 1.0 CD2 B:HIS24 3.4 28.3 1.0 CG B:ASP10 3.5 32.8 1.0 O B:HOH402 3.9 26.4 1.0 CB B:ASP10 3.9 31.4 1.0 OG B:SER34 4.0 28.5 1.0 CB B:ASP19 4.3 36.0 1.0 CG B:GLU8 4.4 28.6 1.0 ND1 B:HIS24 4.4 30.2 1.0 CA B:CA302 4.4 30.6 1.0 CG B:HIS24 4.5 30.2 1.0 O B:VAL32 4.6 31.3 1.0 OD1 B:ASP10 4.7 33.2 1.0 CA B:ASP19 4.9 42.8 1.0

Manganese binding site 3 out of 4 in the Crystal Structure of Canavalia Boliviana Lectin in Complex with MAN1- 3MAN-Ome


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Crystal Structure of Canavalia Boliviana Lectin in Complex with MAN1- 3MAN-Ome within 5.0Å range: probe atom residue distance (Å) B Occ C:Mn301 b:24.8 occ:1.00 OD2 C:ASP10 2.2 27.3 1.0 OE2 C:GLU8 2.3 28.8 1.0 O C:HOH405 2.3 25.8 1.0 OD1 C:ASP19 2.4 35.0 1.0 NE2 C:HIS24 2.4 22.2 1.0 CE1 C:HIS24 2.9 27.4 1.0 CG C:ASP19 3.0 29.1 1.0 OD2 C:ASP19 3.1 28.9 1.0 CD C:GLU8 3.3 24.5 1.0 CG C:ASP10 3.3 29.1 1.0 OE1 C:GLU8 3.5 26.6 1.0 CD2 C:HIS24 3.7 23.8 1.0 CB C:ASP10 3.7 26.7 1.0 ND1 C:HIS24 4.1 22.8 1.0 CA C:CA302 4.2 32.9 1.0 CB C:ASP19 4.4 25.0 1.0 OD1 C:ASP10 4.4 27.7 1.0 OG C:SER34 4.4 23.8 1.0 O C:HOH432 4.4 26.6 1.0 CG C:HIS24 4.5 22.9 1.0 O C:HOH455 4.6 38.9 1.0 O C:VAL32 4.6 30.0 1.0 CG C:GLU8 4.6 21.6 1.0 CA C:ASP19 4.8 29.6 1.0

Manganese binding site 4 out of 4 in the Crystal Structure of Canavalia Boliviana Lectin in Complex with MAN1- 3MAN-Ome


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of Crystal Structure of Canavalia Boliviana Lectin in Complex with MAN1- 3MAN-Ome within 5.0Å range: probe atom residue distance (Å) B Occ D:Mn301 b:30.5 occ:1.00 OE2 D:GLU8 2.3 30.7 1.0 OD2 D:ASP10 2.4 33.1 1.0 OD1 D:ASP19 2.4 35.3 1.0 NE2 D:HIS24 2.4 31.7 1.0 O D:HOH432 2.4 26.4 1.0 OD2 D:ASP19 2.5 40.7 1.0 CG D:ASP19 2.6 37.7 1.0 CE1 D:HIS24 2.9 33.5 1.0 CD D:GLU8 3.2 27.4 1.0 OE1 D:GLU8 3.4 27.7 1.0 CG D:ASP10 3.5 32.1 1.0 CD2 D:HIS24 3.6 32.5 1.0 CB D:ASP10 3.9 28.0 1.0 CB D:ASP19 4.0 38.0 1.0 ND1 D:HIS24 4.2 32.4 1.0 O D:HOH418 4.2 31.3 1.0 OG D:SER34 4.3 22.8 1.0 O D:HOH402 4.3 35.5 1.0 CA D:CA302 4.5 37.0 1.0 CG D:HIS24 4.5 31.8 1.0 OD1 D:ASP10 4.5 28.0 1.0 CG D:GLU8 4.6 29.2 1.0 CA D:ASP19 4.6 41.4 1.0 O D:VAL32 4.6 36.2 1.0 CD D:PRO20 4.9 41.9 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