Zinc in PDB 4r5x: Structure of the M1 Alanylaminopeptidase From Malaria Complexed with A Hydroxamic Acid-Based Inhibitor

The structure of Structure of the M1 Alanylaminopeptidase From Malaria Complexed with A Hydroxamic Acid-Based Inhibitor, PDB code: 4r5x 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)	46.39 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	75.447, 109.066, 117.649, 90.00, 90.00, 90.00
R / Rfree (%)	16.2 / 20.4

The structure of Structure of the M1 Alanylaminopeptidase From Malaria Complexed with A Hydroxamic Acid-Based Inhibitor also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Zinc atom in the Structure of the M1 Alanylaminopeptidase From Malaria Complexed with A Hydroxamic Acid-Based Inhibitor (pdb code 4r5x). 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 Structure of the M1 Alanylaminopeptidase From Malaria Complexed with A Hydroxamic Acid-Based Inhibitor, PDB code: 4r5x:

Zinc binding site 1 out of 1 in the Structure of the M1 Alanylaminopeptidase From Malaria Complexed with A Hydroxamic Acid-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of the M1 Alanylaminopeptidase From Malaria Complexed with A Hydroxamic Acid-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1101 b:18.4 occ:1.00 NE2 A:HIS500 2.0 17.1 1.0 OE1 A:GLU519 2.0 14.3 1.0 O15 A:R5X1107 2.0 21.3 1.0 NE2 A:HIS496 2.1 17.0 1.0 O17 A:R5X1107 2.4 28.1 1.0 CD A:GLU519 2.8 14.6 1.0 OE2 A:GLU519 2.9 16.1 1.0 C14 A:R5X1107 2.9 30.9 1.0 CE1 A:HIS500 3.0 18.6 1.0 CD2 A:HIS500 3.0 16.0 1.0 CD2 A:HIS496 3.1 14.1 1.0 N16 A:R5X1107 3.1 30.1 1.0 CE1 A:HIS496 3.1 14.4 1.0 O A:HOH2029 3.6 28.4 1.0 ND1 A:HIS500 4.1 17.3 1.0 OH A:TYR580 4.1 17.4 1.0 CG A:HIS500 4.1 16.6 1.0 ND1 A:HIS496 4.2 13.5 1.0 CE1 A:TYR580 4.2 19.1 1.0 CG A:HIS496 4.2 14.4 1.0 CG A:GLU519 4.2 14.1 1.0 C12 A:R5X1107 4.4 45.0 1.0 OE1 A:GLU497 4.4 20.3 1.0 OE1 A:GLU463 4.6 44.4 1.0 CZ A:TYR580 4.6 17.5 1.0 CG2 A:THR522 4.7 13.9 1.0 CB A:THR522 4.8 16.5 1.0 OE2 A:GLU497 4.8 24.7 1.0 CB A:GLU519 4.8 13.0 1.0 CA A:GLU519 4.8 17.4 1.0 N13 A:R5X1107 5.0 44.5 1.0

S.N.Mistry, N.Drinkwater, C.Ruggeri, K.Kannan Sivaraman, S.Loganathan, S.Fletcher, M.Drag, A.Paiardini, V.M.Avery, P.J.Scammells, S.Mcgowan. A Two-Pronged Attack: Dual Inhibition of Plasmodium Falciparum M1 and M17 Metalloaminopeptidases By A Novel Series of Hydroxamic Acid-Based Inhibitors. J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
PubMed: 25299353
DOI: 10.1021/JM501323A