9GIS: BFL1 covalently

BFL1 covalently bound to inhibitor compound 17. Determined by X-ray diffraction at 1.39 Å resolution. Released 18 Dec 2024.

Method: X-ray diffraction
Resolution: 1.39 Å
Organism: Homo sapiens
Chains: 2
Atoms: 2,427
Mol. weight: 35.88 kDa
Ligands: A1ILU
Released: 18 Dec 2024

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

Secondary structure: helices and β-sheets

9GIS contains 18 α-helices and 0 β-strands across 2 chains. 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: 9 helices, 0 β-strands

Element	Residues	Length
α-helix	6-21	16
α-helix	32-51	20
α-helix	53-57	5
α-helix	64-78	15
α-helix	86-106	21
α-helix	114-136	23
α-helix	139	1
α-helix	140-144	5
α-helix	145-148	4

Chain B: 9 helices, 0 β-strands

Element	Residues	Length
α-helix	6-20	15
α-helix	32-51	20
α-helix	53-56	4
α-helix	64-78	15
α-helix	86-106	21
α-helix	114-136	23
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, B	protein	152	Homo sapiens	Q16548 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>9GIS_1 Bcl-2-related protein A1 (chains A, B)
GMTDCEFGYIYRLAQDYLQCVLQIPQPGSGPSKTSRVLQNVAFSVQKEVEKNLKSCLDNV
NVVSVDTARTLFNQVMEKEFEDGIINWGRIVTIFAFEGILIKKLLRQQIAPDVDTYKEIS
YFVAEFIMNNTGEWIRQNGGWENGFVKKFEPK

Ligands and cofactors

ID	Name	Formula	Copies
A1ILU	~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]-~{N}-[4-[(1~{R},3~{R})-3-[[(3~{S})-pyrro…	C27 H35 Cl N4 O3	2

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:

9GIR 1.07 Å, BFL1 covalently bound to inhibitor compound 39
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
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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