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1c5r

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

Method: X-RAY DIFFRACTION D_max: 53.2 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1c5r
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

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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	17.15 Å
rg_electron	16.06 Å
i0	11611300.00
molecular_weight	24036.0 kDa
excluded_volume	29441 Å³
envelope_volume	32385 Å³
shell_volume	16620 Å³
envelope_diameter	54.0 Å
shell_rg	22.40 Å
envelope_rg	16.29 Å
shape_rg	16.05 Å
total_rg	17.04 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/Å³
contrast_shell	0.0300 e/Å³
crysol_version	4.1.3

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3. P(r) Analysis (GNOM)

dmax	53.2 Å
rg_real	17.02 Å
rg_real_error	0.26 Å
i0_real	1.1610e+07
i0_real_error	1.1560e+05
rg_reciprocal	17.04 Å
i0_reciprocal	11610000.0000
total_estimate	0.7494
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	22.4 Å
skewness	0.111
kurtosis	-0.465
angular_range	— – 0.4650 Å⁻¹
current_alpha	0.0000
highest_alpha	3161000.0000
n_real_points	77
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.897; Stabil: 1.000; Sysdev: 0.379; Positv: 1.000; Valcen: 0.989; Smooth: 0.925

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4. Crystallography & Experiment

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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	4026

IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN

Entity 2 non-polymer

description	CITRATE ANION
formula_weight	189.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	CALCIUM ION
formula_weight	40.1 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	4-IODOBENZO[B]THIOPHENE-2-CARBOXAMIDINE
formula_weight	303.1 kDa
src_method	syn
entity_count	1

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	239

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6. Citations (1)

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length_a	55.000 Å
length_b	55.000 Å
length_c	109.210 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	1.470 Å
resolution_low	7.500 Å
r_factor	0.1920
r_work	0.1920
r_free	0.2290

fit	/app/data/saxs_computation/c5/1c5r/1c5r.fit
pddf	/app/data/pr_computation/c5/1c5r/1c5r.pr.out
profile	/app/data/saxs_computation/c5/1c5r/1c5r.dat