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

Protein crystallography data

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

Other elements in 4zw6:

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

Magnesium Binding Sites:

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 4zw6

Go back to Magnesium Binding Sites List in 4zw6
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 4zw6

Go back to Magnesium Binding Sites List in 4zw6
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 4zw6

Go back to Magnesium Binding Sites List in 4zw6
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

Reference:

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
Page generated: Mon Dec 14 19:58:36 2020

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