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1c5m

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

Method: X-RAY DIFFRACTION D_max: 64.8 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1c5m
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, BLOOD CLOTTING; BLOOD CLOTTING
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	19.78 Å
rg_electron	18.58 Å
i0	19995500.00
molecular_weight	32758.0 kDa
excluded_volume	40507 Å³
envelope_volume	46947 Å³
shell_volume	20712 Å³
envelope_diameter	65.6 Å
shell_rg	25.46 Å
envelope_rg	19.02 Å
shape_rg	18.55 Å
total_rg	19.59 Å
total_atoms	4518
n_residues	293
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	64.8 Å
rg_real	19.65 Å
rg_real_error	0.30 Å
i0_real	2.0000e+07
i0_real_error	2.4620e+05
rg_reciprocal	19.67 Å
i0_reciprocal	20000000.0000
total_estimate	0.8848
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	25.5 Å
skewness	0.170
kurtosis	-0.360
angular_range	— – 0.4000 Å⁻¹
current_alpha	0.0001
highest_alpha	5377000.0000
n_real_points	72
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.833; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.998

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	PROTEIN (COAGULATION FACTOR X)
formula_weight	28649.7 kDa
ec_number	3.4.21.6
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	D
atom_count	5896

IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVVITSSPLK

Entity 2 polymer

description	PROTEIN (COAGULATION FACTOR X)
formula_weight	10533.7 kDa
ec_number	3.4.21.6
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	F

YKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKNCELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLER

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	454

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6. Citations (1)

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length_a	81.820 Å
length_b	81.820 Å
length_c	108.790 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	1.950 Å
resolution_low	7.500 Å
r_factor	0.2180
r_work	0.2180
r_free	0.3070

fit	/app/data/saxs_computation/c5/1c5m/1c5m.fit
pddf	/app/data/pr_computation/c5/1c5m/1c5m.pr.out
profile	/app/data/saxs_computation/c5/1c5m/1c5m.dat

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

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

5. Entities & Polymer Info (3)

Entity 1 polymer

Polymer

Entity 2 polymer

Polymer

Entity 3 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)