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1c4u

SELECTIVE NON ELECTROPHILIC THROMBIN INHIBITORS WITH CYCLOHEXYL MOIETIES.

Method: X-RAY DIFFRACTION D_max: 57.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1c4u
deposition_date	1999-09-25
title	SELECTIVE NON ELECTROPHILIC THROMBIN INHIBITORS WITH CYCLOHEXYL MOIETIES.
keywords	COMPLEX (SERINE PROTEASE-INHIBITOR), HYDROLASE, HYDROLASE-HYDROLASE INHIBITOR COMPLEX; HYDROLASE/HYDROLASE INHIBITOR
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	19.08 Å
rg_electron	17.86 Å
i0	20098200.00
molecular_weight	33985.0 kDa
excluded_volume	42432 Å³
envelope_volume	46702 Å³
shell_volume	21017 Å³
envelope_diameter	59.2 Å
shell_rg	24.95 Å
envelope_rg	18.14 Å
shape_rg	17.86 Å
total_rg	18.84 Å
total_atoms	2384
n_residues	289
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	57.1 Å
rg_real	18.92 Å
rg_real_error	0.27 Å
i0_real	2.0100e+07
i0_real_error	2.2640e+05
rg_reciprocal	18.94 Å
i0_reciprocal	20100000.0000
total_estimate	0.8258
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.6 Å
skewness	0.064
kurtosis	-0.478
angular_range	— – 0.4150 Å⁻¹
current_alpha	0.0000
highest_alpha	7604000.0000
n_real_points	73
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.920; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.974; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	thrombin
formula_weight	4096.5 kDa
ec_number	3.4.21.5
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	1
atom_count	2479

TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR

Entity 2 polymer

description	thrombin
formula_weight	29780.2 kDa
ec_number	3.4.21.5
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	2

IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE

Entity 3 polymer

description	PROTEIN (HIRUGEN)
formula_weight	1652.7 kDa
src_method	syn
entity_count	1

Polymer

type	polypeptide(L)
strand_id	3

ACENEDFEGIPGEY

Entity 4 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	;2-[2-(4-BROMO-BENZENESULFONYL)-ETHYL]-1-3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE ;
formula_weight	581.5 kDa
src_method	syn
entity_count	1

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	95

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6. Citations (1)

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length_a	71.510 Å
length_b	72.020 Å
length_c	72.910 Å
angle_alpha	90.00 °
angle_beta	100.80 °
angle_gamma	90.00 °
z_pdb	4

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	2.100 Å
resolution_low	7.000 Å
r_factor	—
r_work	0.1670
r_free	—

fit	/app/data/saxs_computation/c4/1c4u/1c4u.fit
pddf	/app/data/pr_computation/c4/1c4u/1c4u.pr.out
profile	/app/data/saxs_computation/c4/1c4u/1c4u.dat

SELECTIVE NON ELECTROPHILIC THROMBIN INHIBITORS WITH CYCLOHEXYL MOIETIES.

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 (6)

Entity 1 polymer

Polymer

Entity 2 polymer

Polymer

Entity 3 polymer

Polymer

Entity 4 non-polymer

Entity 5 non-polymer

Entity 6 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)