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1bqo

DISCOVERY OF POTENT, ACHIRAL MATRIX METALLOPROTEINASE INHIBITORS

Method: X-RAY DIFFRACTION D_max: 81.8 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bqo
deposition_date	1998-08-17
title	DISCOVERY OF POTENT, ACHIRAL MATRIX METALLOPROTEINASE INHIBITORS
keywords	STROMELYSIN, MATRIX METALLOPROTEASE, OSTEOARTHRITIS, STRUCTURE-BASED DRUG DESIGN, METALLOPROTEASE; METALLOPROTEASE
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	23.57 Å
rg_electron	23.05 Å
i0	26862600.00
molecular_weight	39352.0 kDa
excluded_volume	48999 Å³
envelope_volume	58843 Å³
shell_volume	22252 Å³
envelope_diameter	86.0 Å
shell_rg	29.18 Å
envelope_rg	23.56 Å
shape_rg	23.06 Å
total_rg	23.82 Å
total_atoms	2766
n_residues	342
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	81.8 Å
rg_real	23.75 Å
rg_real_error	0.63 Å
i0_real	2.6860e+07
i0_real_error	3.4660e+05
rg_reciprocal	23.71 Å
i0_reciprocal	26860000.0000
total_estimate	0.7471
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	24.3 Å
skewness	0.596
kurtosis	-0.081
angular_range	— – 0.3350 Å⁻¹
current_alpha	0.0000
highest_alpha	10760000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.629; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.821; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	STROMELYSIN-1
formula_weight	19416.5 kDa
ec_number	3.4.24.17
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	2841

FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYGPPPDSPET

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	4

Entity 3 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	6

Entity 4 non-polymer

description	1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-HEXAHYDRO-PYRIMIDINE-2-CARBOXYLIC ACID HYDROXYAMIDE
formula_weight	513.6 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	75

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6. Citations (1)

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length_a	37.900 Å
length_b	79.000 Å
length_c	106.100 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.300 Å
resolution_low	6.000 Å
r_factor	0.2290
r_work	0.2290
r_free	0.2940

fit	/app/data/saxs_computation/bq/1bqo/1bqo.fit
pddf	/app/data/pr_computation/bq/1bqo/1bqo.pr.out
profile	/app/data/saxs_computation/bq/1bqo/1bqo.dat