Magnesium in PDB 4zw6: X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9Q

The structure of X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9Q, PDB code: 4zw6 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)	33.32 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	75.030, 109.320, 118.640, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 21.1

The structure of X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9Q also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Magnesium atom in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9Q (pdb code 4zw6). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9Q, PDB code: 4zw6:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9Q


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 Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9Q within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1103 b:52.8 occ:1.00 O A:HOH1787 2.1 43.5 1.0 O A:HOH1407 2.3 27.9 1.0 O A:HOH2012 2.3 43.3 1.0 O A:HOH1269 2.6 38.9 1.0 O A:HOH1576 4.0 29.7 1.0 OD1 A:ASP438 4.2 28.6 1.0 OE1 A:GLU437 4.5 27.9 1.0 OH A:TYR399 4.5 23.9 1.0 CB A:ALA434 4.5 20.6 1.0 OD2 A:ASP438 4.5 27.4 1.0 CG A:ASP438 4.8 27.6 1.0 CD A:LYS402 4.9 34.6 1.0 CE A:LYS402 4.9 35.8 1.0

Magnesium binding site 2 out of 3 in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9Q


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 Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9Q within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1104 b:42.0 occ:1.00 O A:HOH1493 2.4 49.1 1.0 O A:HOH1798 2.4 55.8 1.0 OE1 A:GLU679 2.7 44.4 1.0 O A:HOH1941 2.7 58.7 1.0 O A:HOH2033 3.2 47.7 1.0 CD A:GLU679 3.9 43.3 1.0 OE2 A:GLU679 4.6 45.3 1.0 CB A:GLU679 4.8 36.6 1.0 O A:GLU679 4.9 35.6 1.0 CG A:GLU679 4.9 39.4 1.0

Magnesium binding site 3 out of 3 in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9Q


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 Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9Q within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1105 b:42.6 occ:1.00 O A:HOH1607 2.0 26.8 1.0 O A:HOH1327 2.2 29.2 1.0 O A:HOH2015 2.2 44.6 1.0 O A:HOH1491 2.2 39.7 1.0 O A:HOH1945 2.3 40.2 1.0 O A:HOH2007 2.5 38.6 1.0 OE2 A:GLU957 3.7 23.8 1.0 O A:HOH1369 3.9 45.3 1.0 O A:HOH1840 4.0 34.6 1.0 ND2 A:ASN992 4.1 23.2 1.0 O A:HOH2006 4.2 26.2 1.0 O A:HOH1915 4.2 37.8 1.0 OD2 A:ASP995 4.4 19.6 1.0 O A:HOH1817 4.4 36.6 1.0 CD A:GLU957 4.5 22.8 1.0 CD A:LYS311 4.6 30.9 1.0 O A:HOH1546 4.6 21.4 1.0 O A:HOH2035 4.7 53.7 1.0 O A:HOH1438 4.7 29.2 1.0 CG A:GLU957 4.7 23.3 1.0 NZ A:LYS311 4.8 28.3 1.0

N.Drinkwater, N.B.Vinh, S.N.Mistry, R.S.Bamert, C.Ruggeri, J.P.Holleran, S.Loganathan, A.Paiardini, S.A.Charman, A.K.Powell, V.M.Avery, S.Mcgowan, P.J.Scammells. Potent Dual Inhibitors of Plasmodium Falciparum M1 and M17 Aminopeptidases Through Optimization of S1 Pocket Interactions. Eur.J.Med.Chem. V. 110 43 2016.
ISSN: ISSN 0223-5234
PubMed: 26807544
DOI: 10.1016/J.EJMECH.2016.01.015