← Back to search

1au4

CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE INHIBITOR

Method: X-RAY DIFFRACTION D_max: 57.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

▼

1. Structure Basics

entry_id	1au4
deposition_date	1997-09-10
title	CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE INHIBITOR
keywords	HYDROLASE, SULFHYDRYL PROTEINASE; HYDROLASE
method	X-RAY DIFFRACTION

▼

Download Data

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

▼

2. SAXS Parameters (CRYSOL)

rg_guinier	17.68 Å
rg_electron	16.46 Å
i0	11165400.00
molecular_weight	24084.0 kDa
excluded_volume	29843 Å³
envelope_volume	33893 Å³
shell_volume	17001 Å³
envelope_diameter	57.4 Å
shell_rg	22.83 Å
envelope_rg	16.80 Å
shape_rg	16.42 Å
total_rg	17.59 Å
total_atoms	1691
n_residues	215
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	57.5 Å
rg_real	17.57 Å
rg_real_error	0.24 Å
i0_real	1.1170e+07
i0_real_error	1.2400e+05
rg_reciprocal	17.59 Å
i0_reciprocal	11170000.0000
total_estimate	0.8865
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	22.2 Å
skewness	0.184
kurtosis	-0.373
angular_range	— – 0.4500 Å⁻¹
current_alpha	0.0000
highest_alpha	2937000.0000
n_real_points	76
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.843; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.993

▶

4. Crystallography & Experiment

▶

5. Entities & Polymer Info (3)

Entity 1 polymer

description	CATHEPSIN K
formula_weight	23523.5 kDa
ec_number	3.4.22.38
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1747

APDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGIANLASFPKM

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Spodoptera frugiperda

Entity 2 non-polymer

description	;4-[[N-[(PHENYLMETHOXY)CARBONYL]-/NL/N-LEUCYL]AMINO]-1[(2S)-2-[[[4-(PYRIDINYLMETHOXY)CARBONYL]AMINO]-4-METHYLPENT/NYL]-3-PYRROLIDINONE/N ;
formula_weight	581.7 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	56

▶

6. Citations (1)

▶

length_a	39.950 Å
length_b	50.980 Å
length_c	104.330 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.300 Å
resolution_low	8.000 Å
r_factor	0.2660
r_work	0.2660
r_free	0.3700

fit	/app/data/saxs_computation/au/1au4/1au4.fit
pddf	/app/data/pr_computation/au/1au4/1au4.pr.out
profile	/app/data/saxs_computation/au/1au4/1au4.dat

CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE INHIBITOR

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