Magnesium in PDB 8q8i: AO75L in Complex with A Synthetic Trisaccharide Acceptor.

The structure of AO75L in Complex with A Synthetic Trisaccharide Acceptor., PDB code: 8q8i was solved by M.E.Laugueri, I.Speciale, A.Gimeno, L.Sicheng, A.Poveda, T.Lowary, L.Vanetten J, J.Barbero, C.De Castro, M.Tonetti, L.Rojas A, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	62.90 / 1.77
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	126.579, 50.456, 51.543, 90, 96.32, 90
R / Rfree (%)	22.2 / 27.1

The structure of AO75L in Complex with A Synthetic Trisaccharide Acceptor. also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Magnesium atom in the AO75L in Complex with A Synthetic Trisaccharide Acceptor. (pdb code 8q8i). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 5 binding sites of Magnesium where determined in the AO75L in Complex with A Synthetic Trisaccharide Acceptor., PDB code: 8q8i:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5;

Magnesium binding site 1 out of 5 in the AO75L in Complex with A Synthetic Trisaccharide Acceptor.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of AO75L in Complex with A Synthetic Trisaccharide Acceptor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:19.2 occ:1.00 HH11 A:ARG97 1.9 19.7 1.0 HG A:SER106 2.3 12.1 1.0 O A:ILE225 2.4 9.0 1.0 HD3 A:ARG97 2.7 14.8 1.0 NH1 A:ARG97 2.7 16.0 1.0 OG A:SER106 2.9 9.7 1.0 HG2 A:GLU228 2.9 18.1 1.0 HA A:ALA226 2.9 10.9 1.0 HH12 A:ARG97 3.0 19.7 1.0 HG3 A:GLN229 3.0 12.0 1.0 HB3 A:ARG97 3.1 11.5 1.0 O A:ALA226 3.2 12.0 1.0 H A:GLN229 3.3 16.6 1.0 C A:ALA226 3.4 9.4 1.0 H A:GLU228 3.4 19.7 1.0 C A:ILE225 3.5 10.0 1.0 CA A:ALA226 3.5 8.7 1.0 CD A:ARG97 3.5 11.9 1.0 HG2 A:ARG97 3.5 20.8 1.0 HB2 A:GLN229 3.6 9.2 1.0 CG A:GLN229 3.7 9.6 1.0 CG A:GLU228 3.8 14.7 1.0 CZ A:ARG97 3.8 13.7 1.0 CG A:ARG97 3.8 16.9 1.0 CD A:GLN229 3.9 10.4 1.0 CB A:ARG97 3.9 9.2 1.0 N A:GLU228 3.9 16.1 1.0 N A:ALA226 3.9 7.9 1.0 N A:GLN229 3.9 13.4 1.0 HG13 A:ILE225 4.0 16.9 1.0 CB A:SER106 4.1 7.5 1.0 N A:MET227 4.1 10.8 1.0 CB A:GLN229 4.1 7.2 1.0 NE A:ARG97 4.1 14.8 1.0 NE2 A:GLN229 4.2 9.5 1.0 HB2 A:SER106 4.2 9.5 1.0 HE21 A:GLN229 4.2 11.9 1.0 HG12 A:ILE225 4.2 16.9 1.0 HD2 A:ARG97 4.2 14.8 1.0 OE1 A:GLN229 4.3 9.0 1.0 HB3 A:GLU228 4.3 13.9 1.0 HB2 A:ARG97 4.4 11.5 1.0 O A:ARG97 4.4 7.5 1.0 HG3 A:GLU228 4.4 18.1 1.0 HB3 A:SER106 4.4 9.5 1.0 CB A:GLU228 4.4 11.2 1.0 CD A:GLU228 4.5 19.1 1.0 CA A:GLU228 4.5 14.4 1.0 H A:MET227 4.5 13.4 1.0 CG1 A:ILE225 4.5 13.7 1.0 OE1 A:GLU228 4.6 18.7 1.0 HE22 A:GLN229 4.6 11.9 1.0 O A:HOH435 4.6 5.0 1.0 C A:GLU228 4.6 13.5 1.0 HG2 A:GLN229 4.6 12.0 1.0 C A:MET227 4.6 12.4 1.0 CA A:GLN229 4.7 8.4 1.0 HA A:MET227 4.7 13.6 1.0 CA A:MET227 4.7 10.9 1.0 CA A:ILE225 4.8 9.3 1.0 H A:SER106 4.8 12.1 1.0 H A:ALA226 4.8 10.0 1.0 HG3 A:ARG97 4.8 20.8 1.0 HA A:ILE225 4.8 11.7 1.0 CB A:ALA226 4.9 11.8 1.0 HB1 A:ALA226 4.9 14.6 1.0 HB3 A:GLN229 5.0 9.2 1.0 HE A:ARG97 5.0 18.2 1.0 H A:ARG97 5.0 8.3 1.0 CA A:ARG97 5.0 5.3 1.0

Magnesium binding site 2 out of 5 in the AO75L in Complex with A Synthetic Trisaccharide Acceptor.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of AO75L in Complex with A Synthetic Trisaccharide Acceptor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg305 b:11.8 occ:1.00 HD12 A:ILE204 2.1 10.2 1.0 H A:ILE204 2.2 10.9 1.0 O A:ASP73 2.6 5.2 1.0 HA2 A:GLY203 2.7 12.3 1.0 HB3 A:ASN96 2.8 10.3 1.0 HB3 A:ASP75 2.8 8.6 1.0 N A:ILE204 3.0 8.7 1.0 CD1 A:ILE204 3.1 8.1 1.0 CG A:ASN96 3.1 5.5 1.0 HO4 A:PEG318 3.1 19.1 1.0 OD1 A:ASN96 3.1 8.0 1.0 O4 A:PEG318 3.2 15.6 1.0 HA3 A:GLY203 3.3 12.3 1.0 CA A:GLY203 3.4 9.9 1.0 CB A:ASN96 3.4 8.2 1.0 HD11 A:ILE204 3.5 10.2 1.0 H42 A:PEG318 3.5 22.7 1.0 HG13 A:ILE204 3.6 13.8 1.0 HB A:ILE204 3.6 8.4 1.0 HD13 A:ILE204 3.7 10.2 1.0 ND2 A:ASN96 3.7 13.3 1.0 C A:GLY203 3.7 9.5 1.0 CB A:ASP75 3.7 6.8 1.0 CG1 A:ILE204 3.8 11.1 1.0 C A:ASP73 3.8 3.9 1.0 HB2 A:ASN96 3.8 10.3 1.0 C4 A:PEG318 3.8 18.5 1.0 H31 A:PEG318 3.9 24.5 1.0 HD22 A:ASN96 4.0 16.5 1.0 CB A:ILE204 4.0 6.6 1.0 HD21 A:ASN96 4.0 16.5 1.0 HA A:ASP75 4.0 8.6 1.0 N A:ASP75 4.1 8.5 1.0 CA A:ILE204 4.1 10.5 1.0 C A:TYR74 4.1 7.2 1.0 CA A:ASP75 4.2 6.8 1.0 HB2 A:ASP75 4.2 8.6 1.0 O A:TYR74 4.3 6.1 1.0 OD2 A:ASP75 4.3 28.1 1.0 HA A:ASP73 4.3 6.2 1.0 H A:ASP75 4.3 10.7 1.0 HB3 A:ASP73 4.4 8.5 1.0 C3 A:PEG318 4.4 20.1 1.0 H A:ASP205 4.4 10.0 1.0 HA A:TYR74 4.5 6.3 1.0 CG A:ASP75 4.6 7.9 1.0 CA A:ASP73 4.6 4.7 1.0 HH22 A:ARG200 4.6 10.1 1.0 CA A:ASN96 4.7 11.7 1.0 HA A:ASN96 4.7 14.6 1.0 HA A:ILE204 4.7 13.1 1.0 HG12 A:ILE204 4.7 13.8 1.0 N A:GLY203 4.7 5.4 1.0 H41 A:PEG318 4.7 22.7 1.0 CA A:TYR74 4.7 4.9 1.0 N A:TYR74 4.7 3.8 1.0 O A:ASN202 4.7 7.5 1.0 O A:HOH417 4.7 3.1 1.0 O A:HOH473 4.8 14.9 1.0 H32 A:PEG318 4.8 24.5 1.0 O A:GLY203 4.9 10.8 1.0 NH2 A:ARG200 5.0 8.0 1.0

Magnesium binding site 3 out of 5 in the AO75L in Complex with A Synthetic Trisaccharide Acceptor.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of AO75L in Complex with A Synthetic Trisaccharide Acceptor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg306 b:28.8 occ:1.00 OD1 A:ASN98 2.8 9.9 1.0 HG21 A:ILE225 3.3 6.4 1.0 HG22 A:ILE225 3.4 6.4 1.0 O A:HOH476 3.7 14.1 1.0 CG2 A:ILE225 3.8 5.0 1.0 CG A:ASN98 3.8 6.0 1.0 HD22 A:ASN98 4.0 21.4 1.0 HE2 A:HIS224 4.1 16.6 1.0 HE1 A:HIS224 4.2 16.2 1.0 ND2 A:ASN98 4.3 17.4 1.0 NE2 A:HIS224 4.3 13.4 1.0 HG23 A:ILE225 4.4 6.4 1.0 CE1 A:HIS224 4.4 13.1 1.0 O A:HOH461 4.5 15.4 1.0 O A:HOH487 4.5 16.3 1.0 O A:ASN98 4.6 11.1 1.0 HA A:ASN98 4.6 11.1 1.0 HB A:ILE225 4.8 8.4 1.0 H A:ILE225 4.9 11.5 1.0 CB A:ILE225 4.9 6.6 1.0

Magnesium binding site 4 out of 5 in the AO75L in Complex with A Synthetic Trisaccharide Acceptor.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of AO75L in Complex with A Synthetic Trisaccharide Acceptor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg307 b:17.1 occ:1.00 HZ3 A:LYS2 2.9 39.8 1.0 HZ2 A:LYS2 3.0 39.8 1.0 NZ A:LYS2 3.4 32.7 1.0 HD3 A:LYS2 3.4 27.2 1.0 HA A:ALA258 3.5 21.7 1.0 O A:ALA258 3.6 21.6 1.0 HB1 A:ALA258 3.7 20.9 1.0 O A:HOH412 3.9 15.2 1.0 HZ1 A:LYS2 4.0 39.8 1.0 CD A:LYS2 4.1 22.3 1.0 HD2 A:LYS2 4.1 27.2 1.0 CA A:ALA258 4.2 17.7 1.0 CE A:LYS2 4.3 24.6 1.0 CB A:ALA258 4.4 17.0 1.0 C A:ALA258 4.4 18.4 1.0 HB2 A:ALA258 4.6 20.9 1.0 HE2 A:LYS2 4.9 30.0 1.0 HE3 A:LYS2 5.0 30.0 1.0

Magnesium binding site 5 out of 5 in the AO75L in Complex with A Synthetic Trisaccharide Acceptor.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of AO75L in Complex with A Synthetic Trisaccharide Acceptor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg308 b:15.8 occ:1.00 HA A:ALA4 2.7 17.3 1.0 O A:HOH449 2.8 14.4 1.0 HE A:ARG216 3.0 13.2 1.0 HB3 A:ARG216 3.0 14.4 1.0 HD2 A:LYS139 3.2 15.1 1.0 HB2 A:ALA4 3.4 14.9 1.0 HH21 A:ARG216 3.4 17.9 1.0 HE3 A:LYS139 3.5 9.7 1.0 CA A:ALA4 3.5 14.0 1.0 HD3 A:LYS139 3.7 15.1 1.0 NE A:ARG216 3.7 10.6 1.0 CB A:ALA4 3.8 12.0 1.0 HB1 A:ALA4 3.8 14.9 1.0 CB A:ARG216 3.8 11.6 1.0 CD A:LYS139 3.8 12.2 1.0 HB2 A:ARG216 3.9 14.4 1.0 HG2 A:ARG216 4.0 12.1 1.0 O A:HOH405 4.0 9.6 1.0 NH2 A:ARG216 4.1 14.6 1.0 O A:HOH495 4.1 21.4 1.0 CE A:LYS139 4.1 7.7 1.0 N A:ALA4 4.2 13.7 1.0 O A:ARG216 4.2 6.6 1.0 HE1 A:MET257 4.2 6.9 1.0 HG A:LEU3 4.3 9.8 1.0 CZ A:ARG216 4.3 12.8 1.0 CG A:ARG216 4.3 9.7 1.0 H A:ALA4 4.5 16.9 1.0 SD A:MET257 4.6 9.8 1.0 HE2 A:LYS139 4.6 9.7 1.0 C A:ALA4 4.7 17.7 1.0 CD A:ARG216 4.7 19.0 1.0 O A:ALA4 4.7 14.3 1.0 HB3 A:ALA4 4.7 14.9 1.0 C A:LEU3 4.7 17.9 1.0 HH22 A:ARG216 4.8 17.9 1.0 O A:LEU3 4.8 15.2 1.0 CE A:MET257 4.8 5.4 1.0 O A:HOH424 4.9 12.7 1.0

M.E.Laugueri, A.Gimeno, L.Sicheng, A.Poveda, T.Lowary, L.Van Etten J, J.Barbero, C.De Castro, M.Tonetti, L.Rojas A. AO75L in Complex with A Synthetic Trisaccharide Acceptor. To Be Published.