Magnesium in PDB 4x2u: X-Ray Crystal Structure of the Orally Available Aminopeptidase Inhibitor, Tosedostat, Bound to the M1 Alanyl Aminopeptidase From P. Falciparum

The structure of X-Ray Crystal Structure of the Orally Available Aminopeptidase Inhibitor, Tosedostat, Bound to the M1 Alanyl Aminopeptidase From P. Falciparum, PDB code: 4x2u was solved by N.Drinkwater, S.Mcgowan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.10 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	75.472, 108.675, 118.428, 90.00, 90.00, 90.00
R / Rfree (%)	15.7 / 18.8

The structure of X-Ray Crystal Structure of the Orally Available Aminopeptidase Inhibitor, Tosedostat, Bound to the M1 Alanyl Aminopeptidase From P. Falciparum also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Magnesium atom in the X-Ray Crystal Structure of the Orally Available Aminopeptidase Inhibitor, Tosedostat, Bound to the M1 Alanyl Aminopeptidase From P. Falciparum (pdb code 4x2u). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the X-Ray Crystal Structure of the Orally Available Aminopeptidase Inhibitor, Tosedostat, Bound to the M1 Alanyl Aminopeptidase From P. Falciparum, PDB code: 4x2u:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the X-Ray Crystal Structure of the Orally Available Aminopeptidase Inhibitor, Tosedostat, Bound to the M1 Alanyl Aminopeptidase From P. Falciparum


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of X-Ray Crystal Structure of the Orally Available Aminopeptidase Inhibitor, Tosedostat, Bound to the M1 Alanyl Aminopeptidase From P. Falciparum within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1103 b:20.3 occ:0.90 O A:HOH1324 2.0 20.7 1.0 O A:GLY250 2.0 17.9 1.0 O A:HOH1282 2.1 22.4 1.0 O A:HOH1270 2.1 21.5 1.0 O A:HOH1471 2.2 18.1 1.0 C A:GLY250 3.1 18.1 1.0 CA A:GLY250 3.8 19.0 1.0 O A:HOH1470 4.1 15.0 1.0 O A:HOH1346 4.1 30.3 1.0 N A:LEU251 4.2 17.9 1.0 O A:HOH1227 4.3 29.6 1.0 ND1 A:HIS297 4.4 20.3 1.0 CA A:LEU251 4.5 16.5 1.0 O A:ILE295 4.6 18.5 1.0 O A:HOH1407 4.7 15.8 1.0 C A:LEU251 4.8 19.3 1.0 N A:LYS252 4.9 20.1 1.0 CA A:ILE296 4.9 16.8 1.0

Magnesium binding site 2 out of 4 in the X-Ray Crystal Structure of the Orally Available Aminopeptidase Inhibitor, Tosedostat, Bound to the M1 Alanyl Aminopeptidase From P. Falciparum


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of X-Ray Crystal Structure of the Orally Available Aminopeptidase Inhibitor, Tosedostat, Bound to the M1 Alanyl Aminopeptidase From P. Falciparum within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1104 b:36.1 occ:1.00 O A:HOH1596 2.1 24.7 1.0 O A:HOH1766 2.1 31.9 1.0 O A:HOH1919 2.2 25.8 1.0 O A:HOH1705 2.2 27.1 1.0 O A:HOH2118 2.2 46.9 1.0 O A:HOH1828 2.3 36.9 1.0 OE2 A:GLU957 3.8 20.1 1.0 O A:HOH1771 4.0 31.7 1.0 O A:HOH2110 4.1 26.8 1.0 O A:HOH2184 4.1 40.5 1.0 ND2 A:ASN992 4.2 19.7 1.0 O A:HOH1932 4.2 40.6 1.0 OD2 A:ASP995 4.2 16.8 1.0 O A:HOH1632 4.3 23.1 1.0 O A:HOH1455 4.5 17.0 1.0 O A:HOH1537 4.5 25.3 1.0 CD A:GLU957 4.5 16.9 1.0 CG A:GLU957 4.7 21.2 1.0

Magnesium binding site 3 out of 4 in the X-Ray Crystal Structure of the Orally Available Aminopeptidase Inhibitor, Tosedostat, Bound to the M1 Alanyl Aminopeptidase From P. Falciparum


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of X-Ray Crystal Structure of the Orally Available Aminopeptidase Inhibitor, Tosedostat, Bound to the M1 Alanyl Aminopeptidase From P. Falciparum within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1113 b:36.6 occ:1.00 O A:HOH1691 2.1 31.6 1.0 O A:HOH1748 2.1 43.5 1.0 O A:HOH1574 2.1 20.3 1.0 O A:HOH2002 2.3 47.8 1.0 O A:HOH1760 2.3 31.4 1.0 O A:HOH2029 2.4 37.8 1.0 O A:HOH1527 3.9 21.4 1.0 OD1 A:ASP438 4.0 24.1 1.0 OE1 A:GLU437 4.2 20.2 1.0 OH A:TYR399 4.3 20.6 1.0 OD2 A:ASP438 4.3 21.5 1.0 CB A:ALA434 4.5 16.7 1.0 CG A:ASP438 4.6 23.1 1.0 O A:HOH1772 4.8 40.2 1.0 CD A:LYS402 4.9 25.2 1.0 CA A:ALA434 4.9 18.0 1.0

Magnesium binding site 4 out of 4 in the X-Ray Crystal Structure of the Orally Available Aminopeptidase Inhibitor, Tosedostat, Bound to the M1 Alanyl Aminopeptidase From P. Falciparum


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of X-Ray Crystal Structure of the Orally Available Aminopeptidase Inhibitor, Tosedostat, Bound to the M1 Alanyl Aminopeptidase From P. Falciparum within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1114 b:59.2 occ:1.00 OD1 A:ASN1083 2.1 23.5 1.0 O A:HOH1277 2.2 29.8 1.0 O A:HOH1667 2.3 26.0 1.0 O A:HOH1355 2.3 62.4 1.0 O A:HOH2388 2.4 43.5 1.0 CG A:ASN1083 3.2 23.2 1.0 CA A:ASN1083 3.8 24.4 1.0 CB A:ASN1083 3.9 24.9 1.0 CG A:GLU679 4.1 42.1 1.0 ND2 A:ASN1083 4.2 27.3 1.0 O A:ARG1080 4.3 15.6 1.0 O A:PRO558 4.3 16.3 1.0 N A:ASN1083 4.6 18.9 1.0 O A:HOH1338 4.6 29.8 1.0 CB A:PRO558 4.7 12.6 1.0 C A:ASN1083 4.7 29.4 1.0 CD A:GLU679 4.8 47.1 1.0 CB A:GLU679 4.8 34.7 1.0

N.Drinkwater, R.S.Bamert, K.Kannan Sivaraman, A.Paiardini, S.Mcgowan. X-Ray Crystal Structures of An Orally Available Aminopeptidase Inhibitor, Tosedostat, Bound to Anti-Malarial Drug Targets Pfa-M1 and Pfa-M17. Proteins 2015.
ISSN: ESSN 1097-0134
PubMed: 25645579
DOI: 10.1002/PROT.24771