Covalent FLT3 Inhibitor Structure Targeting Cys807

FLC-8 is identified as the first covalent inhibitor targeting the Cys807 residue in the FLT3 kinase domain for acute myeloid leukemia. The dataset contains the 3D structural data (PDB file) for this compound, published by Zi-Xuan Wang in April 2026. It provides atomic coordinates for studying the inhibitor's binding mode.

Use Cases

• Analyze covalent bond formation between FLC-8 and the Cys807 residue using atomic coordinates.
• Compare binding site geometry with other FLT3 inhibitors to understand selectivity.
• Perform molecular docking simulations using the provided protein-ligand complex structure.
• Study the structural basis for potency against FLT3-WT and mutant forms (G697R, N676D).

Strengths

• Structure validated by mass spectrometry and peptide mapping.
• Compound shows low-nanomolar IC50 values (e.g., 10.2 nM for FLT3-WT).

Limitations

• Dataset is a single 351.4 KB PDB file, representing one protein-ligand complex.
• No accompanying tabular data on inhibition kinetics or cell assay results is provided.
• Biological activity data (e.g., in vivo TGI: 136–178%) is described in the paper but not included as structured data.

Provenance

Source

Zi-Xuan Wang via figshare.

Collection Method

Experimental determination via X-ray crystallography or molecular modeling, inferred from PDB format.

Freshness

Last updated April 2026.