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1c4v

SELECTIVE NON ELECTROPHILIC THROMBIN INHIBITORS WITH CYCLOHEXYL MOIETIES.

Method: X-RAY DIFFRACTION D_max: 57.6 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1c4v
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	19.07 Å
rg_electron	17.86 Å
i0	20743900.00
molecular_weight	34856.0 kDa
excluded_volume	43612 Å³
envelope_volume	46997 Å³
shell_volume	21103 Å³
envelope_diameter	59.0 Å
shell_rg	25.01 Å
envelope_rg	18.17 Å
shape_rg	17.85 Å
total_rg	18.82 Å
total_atoms	2452
n_residues	297
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	57.6 Å
rg_real	18.91 Å
rg_real_error	0.26 Å
i0_real	2.0740e+07
i0_real_error	2.4480e+05
rg_reciprocal	18.93 Å
i0_reciprocal	20740000.0000
total_estimate	0.9009
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	1
r_peak_primary	24.8 Å
skewness	0.068
kurtosis	-0.481
angular_range	— – 0.4150 Å⁻¹
current_alpha	0.0000
highest_alpha	7896000.0000
n_real_points	73
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.912; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.976; Smooth: 0.998

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	THROMBIN:SHORT CHAIN
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	2548

TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR

Entity 2 polymer

description	THROMBIN:LONG CHAIN
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	HIRUGEN
formula_weight	1837.9 kDa
src_method	syn
entity_count	1

Polymer

type	polypeptide(L)
strand_id	3

ACENEDFEEIPGEYL

Entity 4 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	;2-(2,2-DIPHENYL-ETHYL)-7-METHYL-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	528.6 kDa
src_method	syn
entity_count	1

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	96

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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/c4/1c4v/1c4v.fit
pddf	/app/data/pr_computation/c4/1c4v/1c4v.pr.out
profile	/app/data/saxs_computation/c4/1c4v/1c4v.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)