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1eed

X-ray crystallographic analysis of inhibition of endothiapepsin by cyclohexyl renin inhibitors

Method: X-RAY DIFFRACTION D_max: 65.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1eed
deposition_date	1992-06-15
title	X-ray crystallographic analysis of inhibition of endothiapepsin by cyclohexyl renin inhibitors
keywords	ASPARTIC PROTEINASE, 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	20.42 Å
rg_electron	19.50 Å
i0	37215500.00
molecular_weight	32065.0 kDa
excluded_volume	31271 Å³
envelope_volume	48667 Å³
shell_volume	20871 Å³
envelope_diameter	65.8 Å
shell_rg	26.00 Å
envelope_rg	19.70 Å
shape_rg	19.45 Å
total_rg	20.23 Å
total_atoms	2434
n_residues	330
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	65.3 Å
rg_real	20.36 Å
rg_real_error	0.34 Å
i0_real	3.7220e+07
i0_real_error	4.7280e+05
rg_reciprocal	20.37 Å
i0_reciprocal	37220000.0000
total_estimate	0.8968
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.2 Å
skewness	0.273
kurtosis	-0.388
angular_range	— – 0.3900 Å⁻¹
current_alpha	0.0000
highest_alpha	7148000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.889; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.989

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	ENDOTHIAPEPSIN
formula_weight	33813.9 kDa
ec_number	3.4.23.22
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	P
atom_count	2712

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK

Source

organism	Cryphonectria parasitica
common_name	chestnut blight fungus
ncbi_taxonomy_id	5116

Entity 2 non-polymer

description	;(2S)-2-[[(3S,4S)-5-cyclohexyl-4-[[(4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxidanyl-6-phenyl-hexanoyl]amino] -3-oxidanyl-pentanoyl]amino]-4-methyl-pentanoic acid ;
formula_weight	633.8 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	278

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6. Citations (1)

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length_a	43.100 Å
length_b	75.700 Å
length_c	42.900 Å
angle_alpha	90.00 °
angle_beta	96.90 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.000 Å
resolution_low	— Å
r_factor	—
r_work	0.1520
r_free	—

fit	/app/data/saxs_computation/ee/1eed/1eed.fit
pddf	/app/data/pr_computation/ee/1eed/1eed.pr.out
profile	/app/data/saxs_computation/ee/1eed/1eed.dat