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Magnesium in PDB 4zw7: X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9M

Protein crystallography data

The structure of X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9M, PDB code: 4zw7 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) 31.73 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 75.190, 109.090, 118.300, 90.00, 90.00, 90.00
R / Rfree (%) 16.1 / 20.7

Other elements in 4zw7:

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

Fluorine (F) 3 atoms
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 9M (pdb code 4zw7). 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 9M, PDB code: 4zw7:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in 4zw7

Go back to Magnesium Binding Sites List in 4zw7
Magnesium binding site 1 out of 3 in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9M


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 9M within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg1103

b:36.9
occ:1.00
O A:HOH2164 2.2 32.7 1.0
O A:HOH2035 2.2 28.1 1.0
O A:HOH1358 2.2 21.3 1.0
O A:HOH1641 2.2 19.6 1.0
O A:HOH1400 2.3 23.5 1.0
O A:HOH2191 2.4 29.8 1.0
OE2 A:GLU957 3.9 21.6 1.0
O A:HOH2180 4.1 20.3 1.0
O A:HOH2019 4.1 30.9 1.0
ND2 A:ASN992 4.1 16.7 1.0
O A:HOH1736 4.1 28.3 1.0
OD2 A:ASP995 4.1 13.1 1.0
O A:HOH1408 4.3 32.2 1.0
O A:HOH1919 4.3 26.0 1.0
O A:HOH1665 4.4 14.4 1.0
CD A:GLU957 4.6 20.9 1.0
O A:HOH1550 4.6 23.9 1.0
O A:HOH2230 4.6 48.5 1.0
CG A:GLU957 4.6 22.7 1.0
O A:HOH2131 4.9 32.8 1.0

Magnesium binding site 2 out of 3 in 4zw7

Go back to Magnesium Binding Sites List in 4zw7
Magnesium binding site 2 out of 3 in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9M


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 9M within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg1104

b:51.0
occ:1.00
O A:HOH2172 2.3 51.9 1.0
O A:HOH1885 2.3 35.9 1.0
O A:HOH2229 2.3 44.0 1.0
O A:HOH1471 2.4 25.5 1.0
O A:HOH1256 2.4 32.2 1.0
OD1 A:ASP438 3.9 24.0 1.0
OD2 A:ASP438 4.1 25.0 1.0
O A:HOH1571 4.2 24.3 1.0
CB A:ALA434 4.4 14.6 1.0
CG A:ASP438 4.5 24.9 1.0
OE1 A:GLU437 4.7 20.7 1.0
OH A:TYR399 4.8 20.1 1.0
CD A:LYS402 4.8 33.9 1.0
CE A:LYS402 4.9 35.4 1.0
CA A:ALA434 5.0 14.7 1.0

Magnesium binding site 3 out of 3 in 4zw7

Go back to Magnesium Binding Sites List in 4zw7
Magnesium binding site 3 out of 3 in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9M


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

b:51.7
occ:1.00
NE2 A:HIS815 2.1 53.4 1.0
O A:HOH2026 2.5 53.5 1.0
CE1 A:HIS815 2.6 54.4 1.0
O A:HOH2062 2.9 59.2 1.0
CD2 A:HIS815 3.3 51.9 1.0
ND1 A:HIS815 3.9 53.8 1.0
CG A:HIS815 4.2 50.4 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 19:58:39 2020

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