Structure of BFL1 in complex with a covalent inhibitor, alternative series, cmpd25

Method: X-RAY DIFFRACTION D_max: 80.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9s6m
deposition_date	2025-08-01
title	Structure of BFL1 in complex with a covalent inhibitor, alternative series, cmpd25
keywords	BFL1, Covalent, Inhibitor, APOPTOSIS; APOPTOSIS
method	X-RAY DIFFRACTION

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Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

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2. SAXS Parameters (CRYSOL)

rg_guinier	23.61 Å
rg_electron	23.08 Å
i0	36419500.00
molecular_weight	31940.0 kDa
excluded_volume	31283 Å³
envelope_volume	52013 Å³
shell_volume	19712 Å³
envelope_diameter	81.7 Å
shell_rg	28.78 Å
envelope_rg	23.23 Å
shape_rg	23.06 Å
total_rg	23.68 Å
total_atoms	2425
n_residues	296
n_harmonics	20
q_range	— – 0.5000 Å⁻¹
n_points	101
shell_type	directional
solvent_density	0.3340 e/Å³
contrast_shell	0.0300 e/Å³
crysol_version	4.1.3

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3. P(r) Analysis (GNOM)

dmax	80.9 Å
rg_real	23.74 Å
rg_real_error	0.57 Å
i0_real	3.6420e+07
i0_real_error	5.5850e+05
rg_reciprocal	23.71 Å
i0_reciprocal	36420000.0000
total_estimate	0.8473
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	22.8 Å
skewness	0.452
kurtosis	-0.442
angular_range	— – 0.3350 Å⁻¹
current_alpha	0.0000
highest_alpha	8161000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.746; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.787; Smooth: 0.987

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

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6. Citations (1)

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length_a	56.634 Å
length_b	43.382 Å
length_c	62.055 Å
angle_alpha	90.00 °
angle_beta	93.63 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.427 Å
resolution_low	61.930 Å
r_factor	0.1954
r_work	0.1943
r_free	0.2143

description	Bcl-2-related protein A1
formula_weight	17442.9 kDa
src_method	man
entity_count	2

type	polypeptide(L)
strand_id	A,B
atom_count	2601

Structure of BFL1 in complex with a covalent inhibitor, alternative series, cmpd25

SAXS Profile

P(r) Distribution

1. Structure Basics

Download Data

2. SAXS Parameters (CRYSOL)

3. P(r) Analysis (GNOM)

4. Crystallography & Experiment

Unit Cell

Symmetry

Refinement

Diffraction

5. Entities & Polymer Info (3)

Entity 1 polymer

Polymer

Source

Entity 2 non-polymer

Entity 3 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

description	(1~{R},2~{R})-2-azanyl-~{N}-[4-[(1~{R})-1-[propanoyl-[4-(trifluoromethyloxy)phenyl]amino]ethyl]phenyl]cyclopentane-1-carboxamide
formula_weight	463.5 kDa
src_method	syn
entity_count	2

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	157

fit	/app/data/saxs_computation/s6/9s6m/9s6m.fit
pddf	/app/data/pr_computation/s6/9s6m/9s6m.pr.out
profile	/app/data/saxs_computation/s6/9s6m/9s6m.dat