Magnesium in PDB 4gwj: His 62 Mutant of the Lectin Binding Domain of Lectinolysin Complexed with Lewis B

The structure of His 62 Mutant of the Lectin Binding Domain of Lectinolysin Complexed with Lewis B, PDB code: 4gwj was solved by S.C.Feil, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.90 / 1.60
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	66.923, 66.923, 99.387, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 21

The structure of His 62 Mutant of the Lectin Binding Domain of Lectinolysin Complexed with Lewis B also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Magnesium atom in the His 62 Mutant of the Lectin Binding Domain of Lectinolysin Complexed with Lewis B (pdb code 4gwj). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the His 62 Mutant of the Lectin Binding Domain of Lectinolysin Complexed with Lewis B, PDB code: 4gwj:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the His 62 Mutant of the Lectin Binding Domain of Lectinolysin Complexed with Lewis B


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of His 62 Mutant of the Lectin Binding Domain of Lectinolysin Complexed with Lewis B within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg201 b:25.6 occ:0.70 O A:HOH399 1.9 36.7 1.0 O A:HOH437 2.0 41.6 1.0 O A:HOH438 2.0 44.9 1.0 O A:HOH434 2.1 38.8 1.0 O A:HOH435 2.1 33.5 1.0 NE2 A:HIS81 2.3 31.8 1.0 CD2 A:HIS81 3.2 29.2 1.0 CE1 A:HIS81 3.3 31.8 1.0 O A:GLY79 4.3 25.9 1.0 O A:HOH446 4.3 46.5 1.0 CG A:HIS81 4.4 25.3 1.0 ND1 A:HIS81 4.5 28.2 1.0

Magnesium binding site 2 out of 3 in the His 62 Mutant of the Lectin Binding Domain of Lectinolysin Complexed with Lewis B


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of His 62 Mutant of the Lectin Binding Domain of Lectinolysin Complexed with Lewis B within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg202 b:28.2 occ:1.00 O A:HOH432 2.1 28.9 1.0 O A:HOH333 2.1 31.3 1.0 O A:HOH332 2.1 28.1 1.0 O A:HOH376 2.1 31.2 1.0 NE2 A:HIS80 2.1 26.2 1.0 O A:HOH331 2.2 30.4 1.0 CE1 A:HIS80 3.1 23.8 1.0 CD2 A:HIS80 3.2 24.2 1.0 OD1 A:ASP77 4.3 27.7 1.0 ND1 A:HIS80 4.3 23.3 1.0 CG A:HIS80 4.3 22.5 1.0 CG A:ASP77 4.9 31.5 1.0

Magnesium binding site 3 out of 3 in the His 62 Mutant of the Lectin Binding Domain of Lectinolysin Complexed with Lewis B


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of His 62 Mutant of the Lectin Binding Domain of Lectinolysin Complexed with Lewis B within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg203 b:29.2 occ:0.70 O A:HOH417 1.9 47.2 1.0 O A:HOH383 2.0 36.3 1.0 O A:HOH378 2.0 37.0 1.0 OD2 A:ASP97 2.1 28.7 1.0 NE2 A:GLN54 2.1 35.7 1.0 O A:HOH375 2.2 35.3 1.0 CG A:ASP97 3.2 28.8 1.0 CD A:GLN54 3.4 50.1 1.0 CB A:ASP97 3.7 24.2 1.0 OE1 A:GLN54 3.9 51.6 1.0 NH2 A:ARG160 4.1 32.7 1.0 OH A:TYR161 4.2 29.5 1.0 OD1 A:ASP97 4.3 26.5 1.0 CE2 A:TYR161 4.4 26.8 1.0 CG A:GLN54 4.6 36.3 1.0 O A:HOH447 4.7 54.9 1.0 O A:HOH350 4.8 29.9 1.0 CZ A:TYR161 4.8 28.0 1.0 CB A:GLN54 4.9 28.3 1.0

S.L.Lawrence, S.C.Feil, J.K.Holien, M.J.Kuiper, L.Doughty, O.Dolezal, T.D.Mulhern, R.K.Tweten, M.W.Parker. Manipulating the Lewis Antigen Specificity of the Cholesterol-Dependent Cytolysin Lectinolysin Front Immunol V. 3 330 2012.
ISSN: ESSN 1664-3224
PubMed: 23181061
DOI: 10.3389/FIMMU.2012.00330