› 7vjt

X-ray diffraction
1.94Å resolution

Crystal Structure of Mtb Pks13-TE in complex with inhibitor coumestan derivative 8

Released:
DOI: 10.2210/pdb7vjt/pdb
Model geometry
Fit model/data
PDB entry 7vjt coloured by chain, front view.
PDB entry 7vjt coloured by chain, side view.
PDB entry 7vjt coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Structure-Based Optimization of Coumestan Derivatives as Polyketide Synthase 13-Thioesterase(Pks13-TE) Inhibitors with Improved hERG Profiles for Mycobacterium tuberculosis Treatment.
Zhang W, Lun S, Wang SS, Cai YP, Yang F, Tang J, Bishai WR, Yu LF
J Med Chem (2022)
PMID: 36174223

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-125183 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Polyketide synthase Pks13 Chains: A, B
Molecule details ›
Chains: A, B
Length: 291 amino acids
Theoretical weight: 32.17 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Escherichia coli
UniProt:
  • Canonical: I6X8D2 (Residues: 1451-1733; Coverage: 16%)
Gene names: Rv3800c, pks13
Sequence domains: Thioesterase domain

Ligands and Environments

1 bound ligand:
Ligand 7IJ 2 x 7IJ
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: SSRF BEAMLINE BL17U1
Unit cell:
a: 86.9Å b: 38.43Å c: 161.078Å
α: 90° β: 101.06° γ: 90°
R-values:
R R work R free
0.187 0.185 0.224
Expression system: Escherichia coli

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Citations

2 citation in other articles

Vitex Negundo-Fe3O4-CuO green nanocatalyst (VN-Fe3O4-CuO): synthesis of pyrazolo[3,4-c]pyrazole derivatives via the cyclization of isoniazid with pyrazole and their antimicrobial activity, cytotoxicity, and molecular docking studies.
Akbar et al. (2024)
1 more