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1biw

DESIGN AND SYNTHESIS OF CONFORMATIONALLY-CONSTRAINED MMP INHIBITORS

Method: X-RAY DIFFRACTION D_max: 81.9 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1biw
deposition_date	1998-06-19
title	DESIGN AND SYNTHESIS OF CONFORMATIONALLY-CONSTRAINED MMP INHIBITORS
keywords	STROMELYSIN, MATRIX METALLOPROTEASE, OSTEOARTHRITIS, STRUCTURE-BASED DRUG DESIGN, PROTEIN CRYSTAL STRUCTURE, HYDROLASE; HYDROLASE
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	23.52 Å
rg_electron	23.00 Å
i0	26262100.00
molecular_weight	39254.0 kDa
excluded_volume	48973 Å³
envelope_volume	58385 Å³
shell_volume	22115 Å³
envelope_diameter	87.6 Å
shell_rg	29.12 Å
envelope_rg	23.48 Å
shape_rg	23.01 Å
total_rg	23.74 Å
total_atoms	2761
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	81.9 Å
rg_real	23.71 Å
rg_real_error	0.73 Å
i0_real	2.6260e+07
i0_real_error	3.9940e+05
rg_reciprocal	23.67 Å
i0_reciprocal	26260000.0000
total_estimate	0.7477
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	23.9 Å
skewness	0.593
kurtosis	-0.095
angular_range	— – 0.3400 Å⁻¹
current_alpha	0.0000
highest_alpha	9823000.0000
n_real_points	66
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.624; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.846; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	PROTEIN (STROMELYSIN-1 COMPLEX)
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	2813

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	N1-HYDROXY-2-(3-HYDROXY-PROPYL)-3-ISOBUTYL-N4-[1-(2-METHOXY-ETHYL)-2-OXO-AZEPAN-3-YL]-SUCCINAMIDE
formula_weight	415.5 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	52

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6. Citations (1)

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length_a	38.060 Å
length_b	77.280 Å
length_c	106.400 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	2.500 Å
resolution_low	8.000 Å
r_factor	0.2470
r_work	0.2470
r_free	0.2750

fit	/app/data/saxs_computation/bi/1biw/1biw.fit
pddf	/app/data/pr_computation/bi/1biw/1biw.pr.out
profile	/app/data/saxs_computation/bi/1biw/1biw.dat