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1aid

STRUCTURE OF A NON-PEPTIDE INHIBITOR COMPLEXED WITH HIV-1 PROTEASE: DEVELOPING A CYCLE OF STRUCTURE-BASED DRUG DESIGN

Method: X-RAY DIFFRACTION D_max: 62.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1aid
deposition_date	1997-04-16
title	STRUCTURE OF A NON-PEPTIDE INHIBITOR COMPLEXED WITH HIV-1 PROTEASE: DEVELOPING A CYCLE OF STRUCTURE-BASED DRUG DESIGN
keywords	HYDROLASE, PROTEASE, HIV, NON-PEPTIDE INHIBITOR, DRUG DESIGN; 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	18.49 Å
rg_electron	17.63 Å
i0	7986910.00
molecular_weight	22071.0 kDa
excluded_volume	28216 Å³
envelope_volume	32052 Å³
shell_volume	15705 Å³
envelope_diameter	60.7 Å
shell_rg	23.13 Å
envelope_rg	17.70 Å
shape_rg	17.65 Å
total_rg	18.47 Å
total_atoms	1546
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

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3. P(r) Analysis (GNOM)

dmax	62.0 Å
rg_real	18.46 Å
rg_real_error	0.43 Å
i0_real	7.9870e+06
i0_real_error	1.1050e+05
rg_reciprocal	18.46 Å
i0_reciprocal	7987000.0000
total_estimate	0.8021
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	20.4 Å
skewness	0.295
kurtosis	-0.368
angular_range	— – 0.4300 Å⁻¹
current_alpha	0.0000
highest_alpha	2480000.0000
n_real_points	74
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.810; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	HUMAN IMMUNODEFICIENCY VIRUS PROTEASE
formula_weight	10800.7 kDa
ec_number	3.4.23.16
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	1653

PQITLWQRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Source

organism	Human immunodeficiency virus 1
ncbi_taxonomy_id	11676
host_organism	Escherichia coli

Entity 2 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITHIOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL
formula_weight	452.0 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	77

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6. Citations (1)

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length_a	50.200 Å
length_b	50.200 Å
length_c	100.400 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 41
int_tables_number	76
crystal_system	—

resolution	2.200 Å
resolution_low	7.000 Å
r_factor	0.1740
r_work	0.1740
r_free	—

fit	/app/data/saxs_computation/ai/1aid/1aid.fit
pddf	/app/data/pr_computation/ai/1aid/1aid.pr.out
profile	/app/data/saxs_computation/ai/1aid/1aid.dat

STRUCTURE OF A NON-PEPTIDE INHIBITOR COMPLEXED WITH HIV-1 PROTEASE: DEVELOPING A CYCLE OF STRUCTURE-BASED DRUG DESIGN

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