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1bil

CRYSTALLOGRAPHIC STUDIES ON THE BINDING MODES OF P2-P3 BUTANEDIAMIDE RENIN INHIBITORS

Method: X-RAY DIFFRACTION D_max: 87.0 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bil
deposition_date	1995-09-27
title	CRYSTALLOGRAPHIC STUDIES ON THE BINDING MODES OF P2-P3 BUTANEDIAMIDE RENIN INHIBITORS
keywords	;ASPARTIC PROTEINASE, Aspartyl protease, Cleavage on pair of basic residues, Disease mutation, Disulfide bond, Glycoprotein, Hydrolase, Membrane, Protease, Secreted, Zymogen, HYDROLASE-HYDROLASE INHIBITOR complex ;; HYDROLASE/HYDROLASE INHIBITOR
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	28.03 Å
rg_electron	27.32 Å
i0	164666000.00
molecular_weight	68927.0 kDa
excluded_volume	67168 Å³
envelope_volume	110000 Å³
shell_volume	33692 Å³
envelope_diameter	92.0 Å
shell_rg	34.48 Å
envelope_rg	27.25 Å
shape_rg	27.29 Å
total_rg	27.91 Å
total_atoms	5215
n_residues	667
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	87.0 Å
rg_real	28.00 Å
rg_real_error	0.56 Å
i0_real	1.6470e+08
i0_real_error	2.2400e+06
rg_reciprocal	28.01 Å
i0_reciprocal	164700000.0000
total_estimate	0.9032
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	30.5 Å
skewness	0.314
kurtosis	-0.485
angular_range	— – 0.2850 Å⁻¹
current_alpha	0.0000
highest_alpha	26620000.0000
n_real_points	58
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.944; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.905

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Renin
formula_weight	36939.6 kDa
ec_number	3.4.23.15
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	5350

GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	STABLY TRANSFERRED DOG EPITHELIAL CELL

Entity 2 non-polymer

description	;(2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R,3R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N~4~-[2-(d imethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide ;
formula_weight	643.9 kDa
src_method	syn
entity_count	2

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	135

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6. Citations (1)

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length_a	143.100 Å
length_b	143.100 Å
length_c	143.100 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	24

space_group	P 21 3
int_tables_number	198
crystal_system	—

resolution	2.400 Å
resolution_low	6.000 Å
r_factor	0.1700
r_work	0.1700
r_free	—

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