Zinc 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:

Magnesium

(Mg)

3 atoms

The binding sites of Zinc 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 Zinc atom.
In total only one binding site of Zinc was determined in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9Q, PDB code: 4zw6:

Zinc binding site 1 out of 1 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 Zinc with other atoms in the Zn 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:Zn1102 b:16.6 occ:1.00 NE2 A:HIS500 2.0 13.9 1.0 OE1 A:GLU519 2.1 14.0 1.0 O A:4SY1101 2.1 18.3 1.0 NE2 A:HIS496 2.1 14.9 1.0 OAG A:4SY1101 2.3 16.4 1.0 CD A:GLU519 2.8 14.9 1.0 C A:4SY1101 2.9 18.2 1.0 OE2 A:GLU519 2.9 15.6 1.0 NAO A:4SY1101 3.0 16.8 1.0 CD2 A:HIS500 3.0 13.8 1.0 CE1 A:HIS500 3.0 14.1 1.0 CE1 A:HIS496 3.1 14.6 1.0 CD2 A:HIS496 3.1 14.8 1.0 O A:HOH1243 3.5 17.8 1.0 OE1 A:GLU463 4.1 16.8 1.0 OH A:TYR580 4.1 13.3 1.0 ND1 A:HIS500 4.1 13.9 1.0 CG A:HIS500 4.1 12.0 1.0 CE2 A:TYR580 4.1 13.1 1.0 ND1 A:HIS496 4.2 14.8 1.0 CG A:HIS496 4.2 14.7 1.0 CA A:4SY1101 4.3 18.5 1.0 CG A:GLU519 4.3 12.6 1.0 OE1 A:GLU497 4.4 13.1 1.0 CZ A:TYR580 4.6 12.9 1.0 CD A:GLU463 4.7 17.1 1.0 OE2 A:GLU463 4.8 17.8 1.0 CG2 A:THR522 4.9 12.1 1.0 OE2 A:GLU497 4.9 12.0 1.0 CA A:GLU519 4.9 14.2 1.0 OAQ A:4SY1101 4.9 16.6 1.0 CB A:GLU519 4.9 12.7 1.0 CB A:THR522 5.0 13.5 1.0 NZ A:LYS518 5.0 14.8 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