› 4zqt

X-ray diffraction
1.98Å resolution

Crystal structure of PfA-M1 with virtual ligand inhibitor

Released:
DOI: 10.2210/pdb4zqt/pdb
PDB entry 4zqt coloured by chain, front view.
PDB entry 4zqt coloured by chain, side view.
PDB entry 4zqt coloured by chain, top view.
Source organism: Plasmodium falciparum 3D7
Primary publication:
Identification and Validation of a Potent Dual Inhibitor of the P. falciparum M1 and M17 Aminopeptidases Using Virtual Screening.
Ruggeri C, Drinkwater N, Sivaraman KK, Bamert RS, McGowan S, Paiardini A
OpenAccess logo PLoS One 10 e0138957 (2015)
PMID: 26406322

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-523219 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
p68 form Chain: A
Molecule details ›
Chain: A
Length: 889 amino acids
Theoretical weight: 103.63 KDa
Source organism: Plasmodium falciparum 3D7
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O96935 (Residues: 196-1084; Coverage: 84%)
Gene names: M1AAP, MAL13P1.56, PF3D7_1311800
Sequence domains:
Structure domains:

Ligands and Environments

4 bound ligands:
Ligand 4QP 1 x 4QP
Ligand ZN 1 x ZN
Ligand GOL 2 x GOL
Ligand MG 1 x MG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Spacegroup: P212121
Unit cell:
a: 75.35Å b: 109.11Å c: 118.05Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.161 0.158 0.21
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

Docking Screens for Novel Ligands Conferring New Biology.
Irwin et al. (2016)
2 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