Manganese in PDB 6aq6: X-Ray Crystal Structure of Erythrina Crista-Galli Lectin in Complex with N-Acetyllactosamine

The structure of X-Ray Crystal Structure of Erythrina Crista-Galli Lectin in Complex with N-Acetyllactosamine, PDB code: 6aq6 was solved by O.Gerlits, R.J.Woods, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.08 / 1.90
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	134.669, 134.669, 81.212, 90.00, 90.00, 120.00
R / Rfree (%)	21.9 / 25.5

The structure of X-Ray Crystal Structure of Erythrina Crista-Galli Lectin in Complex with N-Acetyllactosamine also contains other interesting chemical elements:

Calcium	(Ca)	2 atoms
Sodium	(Na)	1 atom

The binding sites of Manganese atom in the X-Ray Crystal Structure of Erythrina Crista-Galli Lectin in Complex with N-Acetyllactosamine (pdb code 6aq6). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the X-Ray Crystal Structure of Erythrina Crista-Galli Lectin in Complex with N-Acetyllactosamine, PDB code: 6aq6:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the X-Ray Crystal Structure of Erythrina Crista-Galli Lectin in Complex with N-Acetyllactosamine


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of X-Ray Crystal Structure of Erythrina Crista-Galli Lectin in Complex with N-Acetyllactosamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn310 b:22.0 occ:1.00 OD2 A:ASP129 2.0 22.1 1.0 OE2 A:GLU127 2.1 20.1 1.0 OD1 A:ASP136 2.2 20.5 1.0 O A:HOH422 2.3 27.6 1.0 NE2 A:HIS142 2.3 22.7 1.0 O A:HOH413 2.5 21.3 1.0 CG A:ASP129 3.0 23.9 1.0 CG A:ASP136 3.2 22.0 1.0 CD A:GLU127 3.2 26.6 1.0 CE1 A:HIS142 3.2 27.3 1.0 CD2 A:HIS142 3.3 26.7 1.0 CB A:ASP129 3.5 18.3 1.0 OE1 A:GLU127 3.6 18.4 1.0 OD2 A:ASP136 3.7 16.1 1.0 O A:HOH418 4.1 20.7 1.0 OD1 A:ASP129 4.1 18.4 1.0 OG A:SER152 4.2 24.5 1.0 CA A:CA309 4.2 20.2 1.0 CB A:ASP136 4.2 19.6 1.0 ND1 A:HIS142 4.4 19.1 1.0 O A:HOH496 4.4 25.9 1.0 CG A:HIS142 4.5 25.8 1.0 CG A:GLU127 4.5 15.5 1.0 O A:ILE150 4.5 23.8 1.0 CD A:PRO137 4.6 28.9 1.0 CA A:ASP136 4.7 24.0 1.0 CA A:ASP129 5.0 16.2 1.0

Manganese binding site 2 out of 2 in the X-Ray Crystal Structure of Erythrina Crista-Galli Lectin in Complex with N-Acetyllactosamine


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of X-Ray Crystal Structure of Erythrina Crista-Galli Lectin in Complex with N-Acetyllactosamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn306 b:20.9 occ:1.00 OE2 B:GLU127 2.2 19.9 1.0 OD1 B:ASP136 2.2 17.9 1.0 OD2 B:ASP129 2.2 18.5 1.0 NE2 B:HIS142 2.4 14.1 1.0 O B:HOH404 2.5 21.9 1.0 O B:HOH413 2.5 22.1 1.0 CG B:ASP136 3.2 17.3 1.0 CD B:GLU127 3.2 19.1 1.0 CG B:ASP129 3.3 12.8 1.0 CE1 B:HIS142 3.3 16.9 1.0 CD2 B:HIS142 3.4 15.6 1.0 OE1 B:GLU127 3.5 21.8 1.0 CB B:ASP129 3.6 15.2 1.0 OD2 B:ASP136 3.7 15.5 1.0 O B:HOH422 4.0 18.4 1.0 OG B:SER152 4.1 20.6 1.0 CA B:CA305 4.2 15.1 1.0 CB B:ASP136 4.3 17.1 1.0 OD1 B:ASP129 4.4 14.9 1.0 ND1 B:HIS142 4.5 18.9 1.0 CG B:GLU127 4.5 18.1 1.0 CG B:HIS142 4.5 16.3 1.0 CD B:PRO137 4.6 19.0 1.0 O B:HOH466 4.6 21.8 1.0 O B:ILE150 4.6 24.1 1.0 CA B:ASP136 4.7 19.5 1.0 NE1 B:TRP135 4.8 18.7 1.0 CD1 B:TRP135 4.9 16.7 1.0

A.Sood, O.O.Gerlits, Y.Ji, N.V.Bovin, L.Coates, R.J.Woods. Defining the Specificity of Carbohydrate-Protein Interactions By Quantifying Functional Group Contributions. J Chem Inf Model V. 58 1889 2018.
ISSN: ESSN 1549-960X
PubMed: 30086239
DOI: 10.1021/ACS.JCIM.8B00120