← Back to search

1c5p

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

Method: X-RAY DIFFRACTION D_max: 62.1 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

▼

1. Structure Basics

entry_id	1c5p
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

▼

Download Data

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

▼

2. SAXS Parameters (CRYSOL)

rg_guinier	17.20 Å
rg_electron	16.07 Å
i0	10999900.00
molecular_weight	23688.0 kDa
excluded_volume	29188 Å³
envelope_volume	31990 Å³
shell_volume	16437 Å³
envelope_diameter	54.0 Å
shell_rg	22.46 Å
envelope_rg	16.31 Å
shape_rg	16.06 Å
total_rg	17.08 Å
total_atoms	3251
n_residues	223
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	62.1 Å
rg_real	17.08 Å
rg_real_error	0.42 Å
i0_real	1.1000e+07
i0_real_error	1.3970e+05
rg_reciprocal	17.09 Å
i0_reciprocal	11000000.0000
total_estimate	0.6163
solution_quality	REASONABLE a REASONABLE solution
n_peaks	3
r_peak_primary	22.1 Å
skewness	0.131
kurtosis	-0.446
angular_range	— – 0.4650 Å⁻¹
current_alpha	0.0000
highest_alpha	3448000.0000
n_real_points	77
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.630; Stabil: 1.000; Sysdev: 0.379; Positv: 1.000; Valcen: 0.982; Smooth: 0.000

▶

4. Crystallography & Experiment

▶

5. Entities & Polymer Info (6)

Entity 1 polymer

description	PROTEIN (TRYPSIN)
formula_weight	23324.3 kDa
ec_number	3.4.21.4
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3986

IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	MAGNESIUM ION
formula_weight	24.3 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	2

Entity 5 non-polymer

description	BENZAMIDINE
formula_weight	120.2 kDa
src_method	syn
entity_count	1

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	218

▶

6. Citations (1)

▶

length_a	54.830 Å
length_b	54.830 Å
length_c	109.150 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	6

space_group	P 31 2 1
int_tables_number	152
crystal_system	—

resolution	1.430 Å
resolution_low	7.500 Å
r_factor	0.1970
r_work	0.1970
r_free	0.2210

fit	/app/data/saxs_computation/c5/1c5p/1c5p.fit
pddf	/app/data/pr_computation/c5/1c5p/1c5p.pr.out
profile	/app/data/saxs_computation/c5/1c5p/1c5p.dat