Zinc in PDB 4zqt: Crystal Structure of Pfa-M1 with Virtual Ligand Inhibitor

The structure of Crystal Structure of Pfa-M1 with Virtual Ligand Inhibitor, PDB code: 4zqt was solved by C.Ruggeri, N.Drinkwater, S.Mcgowan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	62.00 / 1.98
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	75.350, 109.110, 118.050, 90.00, 90.00, 90.00
R / Rfree (%)	15.9 / 21

The structure of Crystal Structure of Pfa-M1 with Virtual Ligand Inhibitor also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Zinc atom in the Crystal Structure of Pfa-M1 with Virtual Ligand Inhibitor (pdb code 4zqt). 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 Crystal Structure of Pfa-M1 with Virtual Ligand Inhibitor, PDB code: 4zqt:

Zinc binding site 1 out of 1 in the Crystal Structure of Pfa-M1 with Virtual Ligand Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Pfa-M1 with Virtual Ligand Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1102 b:17.4 occ:1.00 NE2 A:HIS500 2.0 13.2 1.0 NE2 A:HIS496 2.1 14.7 1.0 O09 A:4QP1101 2.1 23.8 1.0 OE1 A:GLU519 2.1 12.8 1.0 CD A:GLU519 2.8 11.6 1.0 O10 A:4QP1101 2.8 25.1 1.0 OE2 A:GLU519 2.8 15.4 1.0 CE1 A:HIS496 2.9 10.4 1.0 P08 A:4QP1101 3.0 20.2 1.0 CD2 A:HIS500 3.0 14.8 1.0 CE1 A:HIS500 3.0 11.0 1.0 CD2 A:HIS496 3.1 16.5 1.0 N12 A:4QP1101 3.6 17.6 1.0 C11 A:4QP1101 4.0 23.7 1.0 C05 A:4QP1101 4.0 26.7 1.0 OH A:TYR580 4.1 14.2 1.0 ND1 A:HIS496 4.1 13.7 1.0 ND1 A:HIS500 4.1 11.8 1.0 CE2 A:TYR580 4.1 18.4 1.0 CG A:HIS500 4.1 11.1 1.0 CG A:HIS496 4.2 14.1 1.0 CG A:GLU519 4.3 13.2 1.0 C07 A:4QP1101 4.5 24.3 1.0 OE1 A:GLU463 4.5 15.5 1.0 CZ A:TYR580 4.5 16.4 1.0 CA A:GLU519 4.8 16.7 1.0 CG2 A:THR522 4.8 10.4 1.0 C06 A:4QP1101 4.8 26.1 1.0 CB A:GLU519 4.8 13.3 1.0 OE1 A:GLU497 4.8 14.8 1.0 OE2 A:GLU463 4.9 23.7 1.0 CB A:THR522 4.9 11.2 1.0 OE2 A:GLU497 4.9 14.5 1.0 CD A:GLU463 4.9 18.6 1.0 NZ A:LYS518 5.0 11.2 1.0

C.Ruggeri, N.Drinkwater, K.K.Sivaraman, R.S.Bamert, S.Mcgowan, A.Paiardini. Identification and Validation of A Potent Dual Inhibitor of the P. Falciparum M1 and M17 Aminopeptidases Using Virtual Screening. Plos One V. 10 38957 2015.
ISSN: ESSN 1932-6203
PubMed: 26406322
DOI: 10.1371/JOURNAL.PONE.0138957