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9pw7

Myeloid cell leukemia-1 (Mcl-1) complexed with compound 13

Method: X-RAY DIFFRACTION D_max: 82.5 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9pw7
deposition_date	2025-08-04
last_revision	2025-09-17
title	Myeloid cell leukemia-1 (Mcl-1) complexed with compound 13
keywords	Mcl-1, cancer, drug discovery, FBDD, 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	25.82 Å
rg_electron	25.07 Å
i0	97517600.00
molecular_weight	52684.0 kDa
excluded_volume	51342 Å³
envelope_volume	84178 Å³
shell_volume	28260 Å³
envelope_diameter	83.4 Å
shell_rg	32.17 Å
envelope_rg	25.05 Å
shape_rg	25.04 Å
total_rg	25.69 Å
total_atoms	4002
n_residues	512
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	82.5 Å
rg_real	25.79 Å
rg_real_error	0.58 Å
i0_real	9.7520e+07
i0_real_error	1.3480e+06
rg_reciprocal	25.80 Å
i0_reciprocal	97520000.0000
total_estimate	0.9021
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	27.1 Å
skewness	0.284
kurtosis	-0.503
angular_range	— – 0.3050 Å⁻¹
current_alpha	0.0000
highest_alpha	21280000.0000
n_real_points	62
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.921; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.994; Smooth: 0.966

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Maltodextrin-binding protein,Induced myeloid leukemia cell differentiation protein Mcl-1
formula_weight	57414.1 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	4333

GKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTGSELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 branched

description	alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
formula_weight	342.3 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	;(2S,4R,5S,12P,23R)-11-chloro-7-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-27,28-dimethoxy-4,15-dimethyl-32-oxo-19-oxa-2,5,15,16,23-pentaazaheptacyclo[21.6.1.1~2,6~.1~5,8~.0~12,31~.0~13,17~.0~26,30~]dotriaconta-1(30),6,8(31),9,11,13,16,24,26,28-decaene-24-carboxylic acid (non-preferred name) ;
formula_weight	800.7 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	331

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6. Citations (1)

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length_a	97.787 Å
length_b	136.366 Å
length_c	38.440 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 2
int_tables_number	18
crystal_system	—

resolution	1.950 Å
resolution_low	29.503 Å
r_factor	0.1909
r_work	0.1891
r_free	0.2229

fit	/app/data/saxs_computation/pw/9pw7/9pw7.fit
pddf	/app/data/pr_computation/pw/9pw7/9pw7.pr.out
profile	/app/data/saxs_computation/pw/9pw7/9pw7.dat

Myeloid cell leukemia-1 (Mcl-1) complexed with compound 13

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