Manganese in PDB 3ujq: Galactose-Specific Lectin From Dolichos Lablab in Complex with Galactose

The structure of Galactose-Specific Lectin From Dolichos Lablab in Complex with Galactose, PDB code: 3ujq was solved by K.N.Shetty, V.L.Latha, R.N.Rao, S.K.Nadimpalli, K.Suguna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.34 / 2.06
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	89.990, 89.990, 125.080, 90.00, 90.00, 120.00
R / Rfree (%)	19.7 / 24.6

The structure of Galactose-Specific Lectin From Dolichos Lablab in Complex with Galactose also contains other interesting chemical elements:

Calcium

(Ca)

4 atoms

The binding sites of Manganese atom in the Galactose-Specific Lectin From Dolichos Lablab in Complex with Galactose (pdb code 3ujq). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 4 binding sites of Manganese where determined in the Galactose-Specific Lectin From Dolichos Lablab in Complex with Galactose, PDB code: 3ujq:
Jump to Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 in the Galactose-Specific Lectin From Dolichos Lablab in Complex with Galactose


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Galactose-Specific Lectin From Dolichos Lablab in Complex with Galactose within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn304 b:41.0 occ:1.00 O A:HOH415 1.7 17.2 1.0 OD1 A:ASP156 1.9 60.8 1.0 O A:HOH417 2.2 6.1 1.0 OE1 A:GLU146 2.5 62.9 1.0 NE2 A:HIS161 2.8 59.1 1.0 CG A:ASP156 3.0 60.8 1.0 CD A:GLU146 3.2 62.8 1.0 OD2 A:ASP148 3.3 62.6 1.0 OE2 A:GLU146 3.4 62.7 1.0 OD2 A:ASP156 3.6 60.8 1.0 CD2 A:HIS161 3.7 59.1 1.0 CE1 A:HIS161 3.8 59.1 1.0 O A:ILE169 4.1 53.7 1.0 O A:TRP155 4.2 61.0 1.0 CB A:ASP156 4.2 60.7 1.0 CA A:CA303 4.3 78.5 1.0 CD1 A:TRP155 4.3 61.1 1.0 CG A:ASP148 4.3 62.6 1.0 CG A:GLU146 4.5 62.8 1.0 CB A:ASP148 4.5 62.5 1.0 OG A:SER171 4.6 52.4 1.0 CA A:ASP156 4.6 60.7 1.0 OD1 A:ASP165 4.7 57.0 1.0 NE1 A:TRP155 4.8 61.1 1.0 CB A:GLU146 4.8 62.8 1.0 CG A:HIS161 4.9 59.1 1.0 C A:TRP155 4.9 61.0 1.0 ND1 A:HIS161 4.9 59.1 1.0 CG1 A:ILE169 5.0 53.9 1.0

Manganese binding site 2 out of 4 in the Galactose-Specific Lectin From Dolichos Lablab in Complex with Galactose


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Galactose-Specific Lectin From Dolichos Lablab in Complex with Galactose within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn307 b:38.1 occ:1.00 OD1 B:ASP156 1.9 18.4 1.0 O B:HOH415 2.0 19.4 1.0 OE2 B:GLU146 2.1 16.8 1.0 O B:HOH414 2.2 11.4 1.0 NE2 B:HIS161 2.3 14.8 1.0 OD2 B:ASP148 2.7 16.9 1.0 CG B:ASP156 3.0 18.1 1.0 CD B:GLU146 3.1 17.0 1.0 CD2 B:HIS161 3.3 14.9 1.0 CE1 B:HIS161 3.3 14.7 1.0 OE1 B:GLU146 3.5 17.6 1.0 CG B:ASP148 3.6 16.9 1.0 OD2 B:ASP156 3.6 17.9 1.0 O B:HOH405 3.9 2.3 1.0 CB B:ASP148 3.9 16.8 1.0 O B:HOH416 4.1 9.9 1.0 CD1 B:TRP155 4.1 19.0 1.0 OG B:SER171 4.1 14.4 1.0 CB B:ASP156 4.2 18.2 1.0 NE1 B:TRP155 4.4 19.1 1.0 O B:ILE169 4.4 14.4 1.0 CA B:ASP156 4.4 18.2 1.0 ND1 B:HIS161 4.4 15.1 1.0 CG B:HIS161 4.5 15.2 1.0 CG B:GLU146 4.5 16.9 1.0 CA B:CA306 4.5 27.7 1.0 CD B:PRO157 4.7 18.0 1.0 OD1 B:ASP148 4.7 16.8 1.0

Manganese binding site 3 out of 4 in the Galactose-Specific Lectin From Dolichos Lablab in Complex with Galactose


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Galactose-Specific Lectin From Dolichos Lablab in Complex with Galactose within 5.0Å range: probe atom residue distance (Å) B Occ C:Mn303 b:65.5 occ:1.00 OE2 C:GLU146 2.0 24.5 1.0 NE2 C:HIS161 2.1 25.7 1.0 O C:HOH412 2.3 15.2 1.0 OD1 C:ASP156 2.4 25.6 1.0 OD2 C:ASP148 2.5 24.1 1.0 O C:HOH420 2.6 17.0 1.0 CE1 C:HIS161 3.1 25.6 1.0 CD C:GLU146 3.1 24.8 1.0 CD2 C:HIS161 3.1 25.6 1.0 CG C:ASP156 3.2 25.9 1.0 CG C:ASP148 3.4 24.4 1.0 OE1 C:GLU146 3.5 25.1 1.0 CB C:ASP148 3.6 24.6 1.0 OD2 C:ASP156 3.7 25.5 1.0 OG C:SER171 4.0 25.8 1.0 O C:HOH403 4.1 5.5 1.0 ND1 C:HIS161 4.2 25.5 1.0 CG C:HIS161 4.2 25.5 1.0 CB C:ASP156 4.3 26.0 1.0 CG C:GLU146 4.4 24.9 1.0 NE1 C:TRP155 4.4 26.0 1.0 CD1 C:TRP155 4.4 26.2 1.0 OD1 C:ASP148 4.5 24.0 1.0 CA C:ASP156 4.6 26.1 1.0 CA C:CA302 4.6 24.8 1.0 O C:ILE169 4.7 25.6 1.0 CD C:PRO157 4.7 26.1 1.0

Manganese binding site 4 out of 4 in the Galactose-Specific Lectin From Dolichos Lablab in Complex with Galactose


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of Galactose-Specific Lectin From Dolichos Lablab in Complex with Galactose within 5.0Å range: probe atom residue distance (Å) B Occ D:Mn306 b:45.9 occ:1.00 OD2 D:ASP148 2.2 20.2 1.0 OE2 D:GLU146 2.2 19.3 1.0 OD1 D:ASP156 2.3 21.5 1.0 NE2 D:HIS161 2.3 19.6 1.0 CE1 D:HIS161 3.1 19.6 1.0 CD D:GLU146 3.1 19.5 1.0 CG D:ASP148 3.2 20.3 1.0 CG D:ASP156 3.2 21.8 1.0 CB D:ASP148 3.4 20.5 1.0 OE1 D:GLU146 3.4 19.4 1.0 CD2 D:HIS161 3.4 19.6 1.0 OD2 D:ASP156 3.5 21.2 1.0 CA D:CA305 4.0 22.4 1.0 ND1 D:HIS161 4.3 19.5 1.0 OD1 D:ASP148 4.3 20.0 1.0 CG D:GLU146 4.4 20.2 1.0 CG D:HIS161 4.5 19.5 1.0 OG D:SER171 4.5 17.0 1.0 CB D:ASP156 4.6 22.1 1.0 CD1 D:TRP155 4.6 22.4 1.0 O D:ILE169 4.7 16.9 1.0 NE1 D:TRP155 4.8 22.3 1.0 CD D:PRO157 4.9 22.1 1.0 CA D:ASP148 4.9 20.5 1.0 CA D:ASP156 4.9 22.2 1.0

K.N.Shetty, V.L.Latha, R.N.Rao, S.K.Nadimpalli, K.Suguna. Affinity of A Galactose-Specific Legume Lectin From Dolichos Lablab to Adenine Revealed By X-Ray Cystallography. Iubmb Life V. 65 633 2013.
ISSN: ISSN 1521-6543
PubMed: 23794513
DOI: 10.1002/IUB.1177