;HYDROXYETHYLENE ISOSTERE INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS-1 PROTEASE: STRUCTURE-ACTIVITY ANALYSIS USING ENZYME KINETICS, X-RAY CRYSTALLOGRAPHY, AND INFECTED T-CELL ASSAYS ;

Method: X-RAY DIFFRACTION D_max: 60.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

▼

1. Structure Basics

entry_id	1aaq
deposition_date	1992-04-13
title	;HYDROXYETHYLENE ISOSTERE INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS-1 PROTEASE: STRUCTURE-ACTIVITY ANALYSIS USING ENZYME KINETICS, X-RAY CRYSTALLOGRAPHY, AND INFECTED T-CELL ASSAYS ;
keywords	ACID PROTEASE, HYDROLASE-HYDROLASE INHIBITOR COMPLEX; HYDROLASE/HYDROLASE INHIBITOR
method	X-RAY DIFFRACTION

▼

Download Data

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

▼

2. SAXS Parameters (CRYSOL)

rg_guinier	18.39 Å
rg_electron	17.46 Å
i0	7947560.00
molecular_weight	22167.0 kDa
excluded_volume	28468 Å³
envelope_volume	32400 Å³
shell_volume	16009 Å³
envelope_diameter	61.4 Å
shell_rg	23.14 Å
envelope_rg	17.66 Å
shape_rg	17.46 Å
total_rg	18.45 Å
total_atoms	1557
n_residues	198
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

▼

3. P(r) Analysis (GNOM)

dmax	60.1 Å
rg_real	18.37 Å
rg_real_error	0.41 Å
i0_real	7.9480e+06
i0_real_error	1.0240e+05
rg_reciprocal	18.37 Å
i0_reciprocal	7948000.0000
total_estimate	0.8041
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	21.1 Å
skewness	0.348
kurtosis	-0.250
angular_range	— – 0.4350 Å⁻¹
current_alpha	0.0000
highest_alpha	3065000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.817; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.000

▶

4. Crystallography & Experiment

▶

5. Entities & Polymer Info (3)

▶

6. Citations (1)

▶

length_a	63.300 Å
length_b	63.300 Å
length_c	83.600 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	12

space_group	P 61
int_tables_number	169
crystal_system	—

resolution	2.500 Å
resolution_low	— Å
r_factor	0.1900
r_work	—
r_free	—

description	HIV-1 PROTEASE
formula_weight	10803.8 kDa
src_method	man
entity_count	2

type	polypeptide(L)
strand_id	A,B
atom_count	1558

;HYDROXYETHYLENE ISOSTERE INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS-1 PROTEASE: STRUCTURE-ACTIVITY ANALYSIS USING ENZYME KINETICS, X-RAY CRYSTALLOGRAPHY, AND INFECTED T-CELL ASSAYS ;

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

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	Human immunodeficiency virus 1
ncbi_taxonomy_id	11676
host_organism	Escherichia coli

description	methyl N-{(4S,5S)-5-[(L-alanyl-L-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate
formula_weight	577.7 kDa
src_method	syn
entity_count	1

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	1

fit	/app/data/saxs_computation/aa/1aaq/1aaq.fit
pddf	/app/data/pr_computation/aa/1aaq/1aaq.pr.out
profile	/app/data/saxs_computation/aa/1aaq/1aaq.dat