› 6sbr

X-ray diffraction
1.54Å resolution

The crystal structure of PfA-M1 in complex with 7-amino-1,4-dibromo-5,7,8,9-tetrahydrobenzocyclohepten-6-one

Released:
DOI: 10.2210/pdb6sbr/pdb
PDB entry 6sbr coloured by chain, front view.
PDB entry 6sbr coloured by chain, side view.
PDB entry 6sbr coloured by chain, top view.
Source organism: Plasmodium falciparum 3D7
Primary publication:
Aminobenzosuberone derivatives as PfA-M1 inhibitors: Molecular recognition and antiplasmodial evaluation.
Salomon E, Schmitt M, Mouray E, McEwen AG, Bounaadja L, Torchy M, Poussin-Courmontagne P, Alavi S, Tarnus C, Cavarelli J, Florent I, Albrecht S
Bioorg Chem 98 103750 (2020)
PMID: 32182520

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: 924 amino acids
Theoretical weight: 107.62 KDa
Source organism: Plasmodium falciparum 3D7
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O96935 (Residues: 192-1085; Coverage: 85%)
Gene names: M1AAP, MAL13P1.56, PF3D7_1311800
Sequence domains:

Ligands and Environments

5 bound ligands:
Ligand ZN 1 x ZN
Ligand L5E 1 x L5E
Ligand B3P 1 x B3P
Ligand GOL 1 x GOL
Ligand CL 1 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID30B
Spacegroup: P212121
Unit cell:
a: 77.161Å b: 109.662Å c: 113.519Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.145 0.143 0.181
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

Driving antimalarial design through understanding of target mechanism.
Calic et al. (2020)
1 other article

1 mention 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)