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1aix

HUMAN ALPHA-THROMBIN TERNARY COMPLEX WITH EXOSITE INHIBITOR HIRUGEN AND ACTIVE SITE INHIBITOR PHCH2OCO-D-DPA-PRO-BOROVAL

Method: X-RAY DIFFRACTION D_max: 57.7 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1aix
deposition_date	1997-04-30
title	HUMAN ALPHA-THROMBIN TERNARY COMPLEX WITH EXOSITE INHIBITOR HIRUGEN AND ACTIVE SITE INHIBITOR PHCH2OCO-D-DPA-PRO-BOROVAL
keywords	SERINE PROTEINASE, BLOOD COAGULATION, HYDROLASE-HYDROLASE INHIBITOR COMPLEX, BLOOD COAGULATION-HYDROLASE INHIBITOR complex; BLOOD COAGULATION/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	19.05 Å
rg_electron	17.86 Å
i0	19197600.00
molecular_weight	33666.0 kDa
excluded_volume	42246 Å³
envelope_volume	47035 Å³
shell_volume	21080 Å³
envelope_diameter	59.2 Å
shell_rg	24.98 Å
envelope_rg	18.23 Å
shape_rg	17.86 Å
total_rg	18.86 Å
total_atoms	2370
n_residues	287
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	57.7 Å
rg_real	18.89 Å
rg_real_error	0.29 Å
i0_real	1.9200e+07
i0_real_error	2.1020e+05
rg_reciprocal	18.91 Å
i0_reciprocal	19200000.0000
total_estimate	0.8196
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	24.1 Å
skewness	0.083
kurtosis	-0.464
angular_range	— – 0.4150 Å⁻¹
current_alpha	0.0000
highest_alpha	8092000.0000
n_real_points	73
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.893; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.979; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	ALPHA-THROMBIN (SMALL SUBUNIT)
formula_weight	4096.5 kDa
ec_number	3.4.21.5
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	L
atom_count	2668

TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR

Entity 2 polymer

description	ALPHA-THROMBIN (LARGE SUBUNIT)
formula_weight	29780.2 kDa
ec_number	3.4.21.5
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	H

IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE

Entity 3 polymer

description	HIRUGEN
formula_weight	1606.6 kDa
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	I

NEDFEEIPEEYL

Entity 4 non-polymer

description	PHENYLMETHYLENECARBOXY-(METHYLENEAMINO-FORMYL-DIPHENYLMETHYL)METHY-PRO-BOROVAL
formula_weight	567.4 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	298

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6. Citations (2)

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length_a	69.910 Å
length_b	71.191 Å
length_c	71.889 Å
angle_alpha	90.00 °
angle_beta	100.29 °
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	20.000 Å
r_factor	—
r_work	0.1700
r_free	0.2300

fit	/app/data/saxs_computation/ai/1aix/1aix.fit
pddf	/app/data/pr_computation/ai/1aix/1aix.pr.out
profile	/app/data/saxs_computation/ai/1aix/1aix.dat

HUMAN ALPHA-THROMBIN TERNARY COMPLEX WITH EXOSITE INHIBITOR HIRUGEN AND ACTIVE SITE INHIBITOR PHCH2OCO-D-DPA-PRO-BOROVAL

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 (2)

7. Files & Curves (10)

Files (7)

Curves (3)