Zinc in PDB 4k5n: Phosphonic Arginine Mimetics As Inhibitors of the M1 Aminopeptidases From Plasmodium Falciparum

The structure of Phosphonic Arginine Mimetics As Inhibitors of the M1 Aminopeptidases From Plasmodium Falciparum, PDB code: 4k5n was solved by S.Mcgowan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	80.45 / 1.91
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	75.762, 109.451, 118.638, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 21

The structure of Phosphonic Arginine Mimetics As Inhibitors of the M1 Aminopeptidases From Plasmodium Falciparum also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Zinc atom in the Phosphonic Arginine Mimetics As Inhibitors of the M1 Aminopeptidases From Plasmodium Falciparum (pdb code 4k5n). 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 Phosphonic Arginine Mimetics As Inhibitors of the M1 Aminopeptidases From Plasmodium Falciparum, PDB code: 4k5n:

Zinc binding site 1 out of 1 in the Phosphonic Arginine Mimetics As Inhibitors of the M1 Aminopeptidases From Plasmodium Falciparum


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Phosphonic Arginine Mimetics As Inhibitors of the M1 Aminopeptidases From Plasmodium Falciparum within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1101 b:13.6 occ:1.00 O2 A:1OU1106 1.9 15.5 1.0 NE2 A:HIS500 2.0 10.5 1.0 OE1 A:GLU519 2.0 9.5 1.0 NE2 A:HIS496 2.1 13.1 1.0 CD A:GLU519 2.8 11.7 1.0 OE2 A:GLU519 2.8 15.4 1.0 O1 A:1OU1106 3.0 20.9 1.0 CE1 A:HIS500 3.0 13.3 1.0 CD2 A:HIS500 3.0 13.0 1.0 CE1 A:HIS496 3.0 10.9 1.0 P A:1OU1106 3.1 19.6 1.0 CD2 A:HIS496 3.1 11.2 1.0 N4 A:1OU1106 3.4 13.6 1.0 OH A:TYR580 4.0 11.8 1.0 C6 A:1OU1106 4.0 21.9 1.0 CE1 A:TYR580 4.1 13.1 1.0 ND1 A:HIS500 4.1 10.2 1.0 CG A:HIS500 4.2 10.0 1.0 ND1 A:HIS496 4.2 11.0 1.0 CG A:HIS496 4.2 11.6 1.0 CG A:GLU519 4.2 6.8 1.0 CZ A:TYR580 4.4 10.4 1.0 O3 A:1OU1106 4.5 23.6 1.0 OE1 A:GLU463 4.6 13.0 1.0 OE1 A:GLU497 4.7 14.7 1.0 CB A:GLU519 4.8 8.0 1.0 CA A:GLU519 4.8 9.3 1.0 CG2 A:THR522 4.8 8.0 1.0 NZ A:LYS518 4.9 12.7 1.0 OE2 A:GLU497 4.9 15.3 1.0 OE2 A:GLU463 5.0 16.0 1.0 CB A:THR522 5.0 9.7 1.0

K.Kannan Sivaraman, A.Paiardini, M.Sienczyk, C.Ruggeri, C.A.Oellig, J.P.Dalton, P.J.Scammells, M.Drag, S.Mcgowan. Synthesis and Structure-Activity Relationships of Phosphonic Arginine Mimetics As Inhibitors of the M1 and M17 Aminopeptidases From Plasmodium Falciparum. J.Med.Chem. V. 56 5213 2013.
ISSN: ISSN 0022-2623
PubMed: 23713488
DOI: 10.1021/JM4005972