STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR

entry_id	1c5s
deposition_date	1999-12-22
title	STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR
keywords	selective, S1 site inhibitor, structure-based drug design, urokinase, trypsin, thrombin, HYDROLASE; HYDROLASE
method	X-RAY DIFFRACTION

rg_guinier	17.44 Å
rg_electron	16.19 Å
i0	11861400.00
molecular_weight	24105.0 kDa
excluded_volume	29451 ų
envelope_volume	32606 ų
shell_volume	16627 ų
envelope_diameter	55.1 Å
shell_rg	22.52 Å
envelope_rg	16.42 Å
shape_rg	16.16 Å
total_rg	17.22 Å
total_atoms	3272
n_residues	223
n_harmonics	20
q_range	— – 0.5000 Å−1
n_points	101
shell_type	directional
solvent_density	0.3340 e/ų
contrast_shell	0.0300 e/ų
crysol_version	4.1.3

dmax	58.8 Å
rg_real	17.31 Å
rg_real_error	0.35 Å
i0_real	1.1860e+07
i0_real_error	1.4300e+05
rg_reciprocal	17.33 Å
i0_reciprocal	11860000.0000
total_estimate	0.6478
solution_quality	REASONABLE a REASONABLE solution
n_peaks	3
r_peak_primary	22.7 Å
skewness	0.102
kurtosis	-0.488
angular_range	— – 0.4550 Å−1
current_alpha	0.0000
highest_alpha	2983000.0000
n_real_points	76
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.777; Stabil: 1.000; Sysdev: 0.363; Positv: 1.000; Valcen: 0.999; Smooth: 0.000

Unit Cell

length_a	55.030 Å
length_b	55.030 Å
length_c	109.210 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	6

Symmetry

space_group	P 31 2 1
int_tables_number	152
crystal_system	—

Refinement

resolution	1.360 Å
resolution_low	7.500 Å
r_factor	0.1970
r_work	0.1970
r_free	0.2240

Diffraction

temperature

298.0 K

Files (7)

• pr_distribution /app/data/pr_computation/c5/1c5s/pr_distribution.json
• pr_output /app/data/pr_computation/c5/1c5s/1c5s.pr.out
• pr_plot /app/data/visualization/pr_computation/c5/1c5s/1c5s_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/c5/1c5s/1c5s.dat
• saxs_fit /app/data/saxs_computation/c5/1c5s/1c5s.fit
• saxs_log /app/data/saxs_computation/c5/1c5s/1c5s.log
• saxs_plot /app/data/visualization/saxs_computation/c5/1c5s/1c5s_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/c5/1c5s/1c5s.fit
pddf	/app/data/pr_computation/c5/1c5s/1c5s.pr.out
profile	/app/data/saxs_computation/c5/1c5s/1c5s.dat