Manganese in PDB 1joj: Concanavalin A-Hexapeptide Complex

The structure of Concanavalin A-Hexapeptide Complex, PDB code: 1joj was solved by D.Jain, K.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 / 3.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	102.685, 118.384, 253.593, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 23.1

The structure of Concanavalin A-Hexapeptide Complex also contains other interesting chemical elements:

Calcium

(Ca)

4 atoms

The binding sites of Manganese atom in the Concanavalin A-Hexapeptide Complex (pdb code 1joj). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 4 binding sites of Manganese where determined in the Concanavalin A-Hexapeptide Complex, PDB code: 1joj:
Jump to Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 in the Concanavalin A-Hexapeptide Complex


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Concanavalin A-Hexapeptide Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn301 b:22.2 occ:1.00 NE2 A:HIS24 2.3 12.2 1.0 OE2 A:GLU8 2.4 22.5 1.0 OD2 A:ASP10 2.4 16.6 1.0 OD1 A:ASP19 2.5 21.1 1.0 O A:HOH320 2.7 22.8 1.0 CE1 A:HIS24 3.2 12.2 1.0 CG A:ASP19 3.4 21.1 1.0 CD A:GLU8 3.4 22.5 1.0 CG A:ASP10 3.4 16.6 1.0 CD2 A:HIS24 3.4 12.2 1.0 OE1 A:GLU8 3.6 22.5 1.0 OD2 A:ASP19 3.6 21.1 1.0 CB A:ASP10 3.7 16.6 1.0 OG A:SER34 4.0 21.3 1.0 ND1 A:HIS24 4.4 12.2 1.0 OD1 A:ASP10 4.5 16.6 1.0 CG A:HIS24 4.5 12.2 1.0 CD A:PRO20 4.6 21.2 1.0 CB A:ASP19 4.6 21.1 1.0 O A:VAL32 4.7 15.4 1.0 CA A:CA302 4.7 22.2 1.0 CG A:GLU8 4.7 22.5 1.0 CA A:ASP19 4.8 13.2 1.0

Manganese binding site 2 out of 4 in the Concanavalin A-Hexapeptide Complex


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Concanavalin A-Hexapeptide Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn303 b:22.2 occ:1.00 OD1 B:ASP19 2.3 28.4 1.0 OE2 B:GLU8 2.3 20.0 1.0 OD2 B:ASP10 2.4 18.5 1.0 NE2 B:HIS24 2.5 28.9 1.0 O B:HOH307 2.8 39.6 1.0 CD B:GLU8 3.3 20.0 1.0 CD2 B:HIS24 3.3 28.9 1.0 CG B:ASP19 3.3 28.4 1.0 CG B:ASP10 3.4 18.5 1.0 CE1 B:HIS24 3.5 28.9 1.0 OE1 B:GLU8 3.6 20.0 1.0 CB B:ASP10 3.7 18.5 1.0 OD2 B:ASP19 3.8 28.4 1.0 OG B:SER34 4.0 21.6 1.0 CG B:HIS24 4.5 28.9 1.0 CB B:ASP19 4.5 28.4 1.0 OD1 B:ASP10 4.5 18.5 1.0 O B:VAL32 4.6 18.9 1.0 ND1 B:HIS24 4.6 28.9 1.0 CG B:GLU8 4.6 20.0 1.0 CA B:CA304 4.6 22.2 1.0 CA B:ASP19 4.7 24.4 1.0

Manganese binding site 3 out of 4 in the Concanavalin A-Hexapeptide Complex


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Concanavalin A-Hexapeptide Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Mn305 b:22.2 occ:1.00 OD1 C:ASP19 2.3 31.8 1.0 OD2 C:ASP10 2.3 17.7 1.0 OE2 C:GLU8 2.3 17.7 1.0 NE2 C:HIS24 2.5 20.3 1.0 CD C:GLU8 3.3 17.7 1.0 CG C:ASP19 3.3 31.8 1.0 CG C:ASP10 3.4 17.7 1.0 CD2 C:HIS24 3.4 20.3 1.0 OE1 C:GLU8 3.5 17.7 1.0 CE1 C:HIS24 3.5 20.3 1.0 O C:HOH313 3.6 32.6 1.0 CB C:ASP10 3.7 17.7 1.0 OD2 C:ASP19 3.7 31.8 1.0 OG C:SER34 3.9 25.1 1.0 CA C:CA306 4.4 22.2 1.0 OD1 C:ASP10 4.5 17.7 1.0 CB C:ASP19 4.5 31.8 1.0 O C:VAL32 4.6 12.2 1.0 CG C:HIS24 4.6 20.3 1.0 CG C:GLU8 4.6 17.7 1.0 ND1 C:HIS24 4.6 20.3 1.0 CA C:ASP19 4.7 17.7 1.0

Manganese binding site 4 out of 4 in the Concanavalin A-Hexapeptide Complex


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of Concanavalin A-Hexapeptide Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Mn307 b:22.2 occ:1.00 OD2 D:ASP10 2.4 16.8 1.0 OE2 D:GLU8 2.5 20.8 1.0 OD1 D:ASP19 2.5 31.7 1.0 NE2 D:HIS24 2.5 20.0 1.0 CD D:GLU8 3.3 20.8 1.0 CG D:ASP19 3.3 31.7 1.0 CE1 D:HIS24 3.4 20.0 1.0 CG D:ASP10 3.4 16.8 1.0 OE1 D:GLU8 3.5 20.8 1.0 OD2 D:ASP19 3.6 31.7 1.0 CD2 D:HIS24 3.6 20.0 1.0 CB D:ASP10 3.8 16.8 1.0 OG D:SER34 3.9 29.4 1.0 OD1 D:ASP10 4.5 16.8 1.0 ND1 D:HIS24 4.5 20.0 1.0 O D:VAL32 4.5 27.1 1.0 CB D:ASP19 4.6 31.7 1.0 CA D:CA308 4.7 22.2 1.0 CG D:HIS24 4.7 20.0 1.0 CD D:PRO20 4.7 12.4 1.0 CG D:GLU8 4.7 20.8 1.0 CA D:ASP19 4.8 17.9 1.0

D.Jain, K.J.Kaur, D.M.Salunke. Enhanced Binding of A Rationally Designed Peptide Ligand of Concanavalin A Arises From Improved Geometrical Complementarity. Biochemistry V. 40 12059 2001.
ISSN: ISSN 0006-2960
PubMed: 11580281
DOI: 10.1021/BI011254F