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1c4y

SELECTIVE NON-ELECTROPHILIC THROMBIN INHIBITORS

Method: X-RAY DIFFRACTION D_max: 56.8 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1c4y
deposition_date	1999-10-05
title	SELECTIVE NON-ELECTROPHILIC THROMBIN INHIBITORS
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	19.09 Å
rg_electron	17.91 Å
i0	19565800.00
molecular_weight	33890.0 kDa
excluded_volume	42449 Å³
envelope_volume	46838 Å³
shell_volume	21026 Å³
envelope_diameter	57.1 Å
shell_rg	24.98 Å
envelope_rg	18.18 Å
shape_rg	17.91 Å
total_rg	18.87 Å
total_atoms	2386
n_residues	290
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	56.8 Å
rg_real	18.93 Å
rg_real_error	0.19 Å
i0_real	1.9570e+07
i0_real_error	2.0410e+05
rg_reciprocal	18.95 Å
i0_reciprocal	19570000.0000
total_estimate	0.9017
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	25.2 Å
skewness	0.063
kurtosis	-0.499
angular_range	— – 0.4150 Å⁻¹
current_alpha	0.0000
highest_alpha	7539000.0000
n_real_points	73
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.931; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.973; Smooth: 0.951

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

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	2426

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	1591.6 kDa
src_method	syn
entity_count	1

Polymer

type	polypeptide(L)
strand_id	3

ENEDFEGIPGEYL

Entity 4 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-(2-AMINO-3H-IMIDAZOL-4-YL)-CYCLOHEXYL]-AMIDE ;
formula_weight	553.7 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	40

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6. Citations (1)

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length_a	93.100 Å
length_b	93.100 Å
length_c	95.290 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	6

space_group	P 65
int_tables_number	170
crystal_system	—

resolution	2.700 Å
resolution_low	7.000 Å
r_factor	—
r_work	0.1440
r_free	—

fit	/app/data/saxs_computation/c4/1c4y/1c4y.fit
pddf	/app/data/pr_computation/c4/1c4y/1c4y.pr.out
profile	/app/data/saxs_computation/c4/1c4y/1c4y.dat

SELECTIVE NON-ELECTROPHILIC THROMBIN INHIBITORS

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 (5)

Entity 1 polymer

Polymer

Entity 2 polymer

Polymer

Entity 3 polymer

Polymer

Entity 4 non-polymer

Entity 5 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)