9GIR: BFL1 covalently

BFL1 covalently bound to inhibitor compound 39. Determined by X-ray diffraction at 1.07 Å resolution. Released 18 Dec 2024.

Method: X-ray diffraction
Resolution: 1.07 Å
Organism: Homo sapiens
Chains: 1
Atoms: 1,422
Mol. weight: 18.03 kDa
Ligands: A1ILX
Released: 18 Dec 2024

Explore 9GIR in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

9GIR contains 11 α-helices and 0 β-strands across 1 chain. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 11 helices, 0 β-strands

Element	Residues	Length
α-helix	6-20	15
α-helix	24-25	2
α-helix	32-51	20
α-helix	53-56	4
α-helix	64-78	15
α-helix	86-106	21
α-helix	112-114	3
α-helix	115-136	22
α-helix	139	1
α-helix	140-144	5
α-helix	145-148	4

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Bcl-2-related protein A1	A	protein	152	Homo sapiens	Q16548 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>9GIR_1 Bcl-2-related protein A1 (chains A)
GMTDCEFGYIYRLAQDYLQCVLQIPQPGSGPSKTSRVLQNVAFSVQKEVEKNLKSCLDNV
NVVSVDTARTLFNQVMEKEFEDGIINWGRIVTIFAFEGILIKKLLRQQIAPDVDTYKEIS
YFVAEFIMNNTGEWIRQNGGWENGFVKKFEPK

Ligands and cofactors

ID	Name	Formula	Copies
A1ILX	~{N}-[4-[(1~{R},3~{R})-3-[[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]carbamoyl…	C27 H33 Cl2 N3 O5 S	1

Primary citation

Structure-Based Discovery of a Series of Covalent, Orally Bioavailable, and Selective BFL1 Inhibitors. Palisse, A., Cheung, T., Blokhuis, A. et al. J Med Chem (2024) 67:22055-22079. DOI 10.1021/acs.jmedchem.4c01995 · PubMed

Other PDB entries of the same protein (UniProt Q16548 (AlphaFold model), which also has an AlphaFold model), best resolution first:

9GIT 1.15 Å, BFL1 covalently bound to inhibitor compound 43
5UUK 1.2 Å, Human Bfl-1 in complex with a Bfl-1-specific selected peptide
5UUL 1.33 Å, Human Bfl-1 in complex with PUMA BH3
9GIS 1.39 Å, BFL1 covalently bound to inhibitor compound 17
9GIQ 1.42 Å, BFL1 covalently bound to inhibitor compound 13
9S6M 1.43 Å, Structure of BFL1 in complex with a covalent inhibitor, alternative series, cmpd25
9GIP 1.46 Å, BFL1 covalently bound to inhibitor compound 7
6E3I 1.48 Å, Human Bfl-1 in complex with the Bfl-1-specific designed peptide srt.F4
6E3J 1.48 Å, Human Bfl-1 in complex with the Bfl-1-specific designed peptide srt.F10
9EW8 1.49 Å, Discovery of a Series of Covalent, Cell Active Bfl-1 Inhibitors
9FKY 1.56 Å, Discovery of a Series of Covalent, Cell Active Bfl-1 Inhibitors
6MBB 1.59 Å, Human Bfl-1 in complex with the designed peptide dF1

Browse structure collections

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