› 4zw6

X-ray diffraction
1.9Å resolution

X-ray crystal structure of PfA-M1 in complex with hydroxamic acid-based inhibitor 9q

Released:
DOI: 10.2210/pdb4zw6/pdb
PDB entry 4zw6 coloured by chain, front view.
PDB entry 4zw6 coloured by chain, side view.
PDB entry 4zw6 coloured by chain, top view.
Source organism: Plasmodium falciparum FcB1/Columbia
Primary publication:
Potent dual inhibitors of Plasmodium falciparum M1 and M17 aminopeptidases through optimization of S1 pocket interactions.
Drinkwater N, Vinh NB, Mistry SN, Bamert RS, Ruggeri C, Holleran JP, Loganathan S, Paiardini A, Charman SA, Powell AK, Avery VM, McGowan S, Scammells PJ
Eur J Med Chem 110 43-64 (2016)
PMID: 26807544

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-132164 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
p68 form Chain: A
Molecule details ›
Chain: A
Length: 890 amino acids
Theoretical weight: 103.76 KDa
Source organism: Plasmodium falciparum FcB1/Columbia
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: O96935 (Residues: 195-1084; Coverage: 84%)
Gene names: M1AAP, MAL13P1.56, PF3D7_1311800
Sequence domains:
Structure domains:

Ligands and Environments

6 bound ligands:
Ligand 4SY 1 x 4SY
Ligand ZN 1 x ZN
Ligand MG 3 x MG
Ligand GOL 3 x GOL
Ligand DMS 4 x DMS
Ligand PO4 2 x PO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Spacegroup: P212121
Unit cell:
a: 75.03Å b: 109.32Å c: 118.64Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.176 0.174 0.211
Expression system: Escherichia coli BL21

Quick links

Citations

4 review citations

M1 aminopeptidases as drug targets: broad applications or therapeutic niche?
Drinkwater et al. (2017)
3 more

2 mentions without citation

Marine Invertebrates: A Promissory Still Unexplored Source of Inhibitors of Biomedically Relevant Metallo Aminopeptidases Belonging to the M1 and M17 Families.
Pascual Alonso et al. (2023)
1 more