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1a4w

;CRYSTAL STRUCTURES OF THROMBIN WITH THIAZOLE-CONTAINING INHIBITORS: PROBES OF THE S1' BINDING SITE ;

Method: X-RAY DIFFRACTION D_max: 57.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1a4w
deposition_date	1998-02-06
title	;CRYSTAL STRUCTURES OF THROMBIN WITH THIAZOLE-CONTAINING INHIBITORS: PROBES OF THE S1' BINDING SITE ;
keywords	SERINE PROTEASE-INHIBITOR, BLOOD COAGULATION, 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	18.82 Å
rg_electron	17.62 Å
i0	18165200.00
molecular_weight	32472.0 kDa
excluded_volume	40622 Å³
envelope_volume	44851 Å³
shell_volume	20494 Å³
envelope_diameter	58.4 Å
shell_rg	24.67 Å
envelope_rg	17.90 Å
shape_rg	17.62 Å
total_rg	18.58 Å
total_atoms	2282
n_residues	282
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	57.0 Å
rg_real	18.66 Å
rg_real_error	0.24 Å
i0_real	1.8170e+07
i0_real_error	2.1360e+05
rg_reciprocal	18.68 Å
i0_reciprocal	18170000.0000
total_estimate	0.8996
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.2 Å
skewness	0.073
kurtosis	-0.480
angular_range	— – 0.4250 Å⁻¹
current_alpha	0.0000
highest_alpha	7453000.0000
n_real_points	74
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.911; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.973; Smooth: 0.986

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

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	2439

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	1534.6 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	I

NGDFEEIPEEYL

Entity 4 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	2

Entity 5 non-polymer

description	;amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-oxo-5-{(2R)-2-[3-oxo-3-(1,3-thiazol-2-yl)propyl]pip eridin-1-yl}pentyl]amino}methaniminium ;
formula_weight	614.8 kDa
src_method	syn
entity_count	1

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	157

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6. Citations (4)

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length_a	71.470 Å
length_b	72.000 Å
length_c	73.390 Å
angle_alpha	90.00 °
angle_beta	101.13 °
angle_gamma	90.00 °
z_pdb	4

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	1.800 Å
resolution_low	7.000 Å
r_factor	—
r_work	0.1550
r_free	—

fit	/app/data/saxs_computation/a4/1a4w/1a4w.fit
pddf	/app/data/pr_computation/a4/1a4w/1a4w.pr.out
profile	/app/data/saxs_computation/a4/1a4w/1a4w.dat

;CRYSTAL STRUCTURES OF THROMBIN WITH THIAZOLE-CONTAINING INHIBITORS: PROBES OF THE S1' BINDING SITE ;

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 (4)

7. Files & Curves (10)

Files (7)

Curves (3)