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Magnesium in PDB 4zw3: X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9B

Protein crystallography data

The structure of X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9B, PDB code: 4zw3 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) 44.23 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 75.230, 109.340, 117.700, 90.00, 90.00, 90.00
R / Rfree (%) 16 / 19.6

Other elements in 4zw3:

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

Zinc (Zn) 1 atom
Bromine (Br) 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 9B (pdb code 4zw3). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9B, PDB code: 4zw3:

Magnesium binding site 1 out of 1 in 4zw3

Go back to Magnesium Binding Sites List in 4zw3
Magnesium binding site 1 out of 1 in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9B


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 9B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg1105

b:39.6
occ:1.00
O A:HOH1273 2.0 21.9 1.0
O A:HOH1479 2.1 25.6 1.0
O A:HOH2022 2.2 42.9 1.0
O A:HOH1904 2.2 40.3 1.0
O A:HOH1477 2.4 27.9 1.0
O A:HOH1982 2.5 37.0 1.0
OE2 A:GLU957 3.8 26.2 1.0
O A:HOH1664 3.8 37.7 1.0
O A:HOH1942 4.0 42.4 1.0
ND2 A:ASN992 4.0 23.5 1.0
OD2 A:ASP995 4.1 24.3 1.0
O A:HOH1888 4.3 40.3 1.0
O A:HOH1418 4.4 32.2 1.0
CD A:GLU957 4.4 26.4 1.0
O A:HOH2006 4.5 26.6 1.0
O A:HOH1541 4.6 18.3 1.0
CG A:GLU957 4.7 29.1 1.0
CB A:ASN992 4.9 18.0 1.0
O A:HOH1968 4.9 42.1 1.0
CG A:ASN992 4.9 23.9 1.0
CE A:LYS311 4.9 21.7 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 19:58:35 2020

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