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1d9i

STRUCTURE OF THROMBIN COMPLEXED WITH SELECTIVE NON-ELECTOPHILIC INHIBITORS HAVING CYCLOHEXYL MOIETIES AT P1

Method: X-RAY DIFFRACTION D_max: 58.7 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1d9i
deposition_date	1999-10-27
title	STRUCTURE OF THROMBIN COMPLEXED WITH SELECTIVE NON-ELECTOPHILIC INHIBITORS HAVING CYCLOHEXYL MOIETIES AT P1
keywords	GLOBULAR, 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	18.97 Å
rg_electron	17.97 Å
i0	37017100.00
molecular_weight	31446.0 kDa
excluded_volume	30414 Å³
envelope_volume	47225 Å³
shell_volume	21098 Å³
envelope_diameter	59.9 Å
shell_rg	25.12 Å
envelope_rg	18.32 Å
shape_rg	17.96 Å
total_rg	18.74 Å
total_atoms	2375
n_residues	288
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	58.7 Å
rg_real	18.82 Å
rg_real_error	0.22 Å
i0_real	3.7020e+07
i0_real_error	3.8910e+05
rg_reciprocal	18.84 Å
i0_reciprocal	37020000.0000
total_estimate	0.8959
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.5 Å
skewness	0.098
kurtosis	-0.466
angular_range	— – 0.4200 Å⁻¹
current_alpha	0.0000
highest_alpha	13130000.0000
n_real_points	73
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.887; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.982; Smooth: 0.999

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	THROMBIN
formula_weight	33151.0 kDa
ec_number	3.4.21.5
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2473

ADCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG

Entity 2 polymer

description	HIRUGEN
formula_weight	1363.4 kDa
src_method	syn
entity_count	1

Polymer

type	polypeptide(L)
strand_id	I

DFEEIPEEYL

Entity 3 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	;(5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide ;
formula_weight	475.6 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	98

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6. Citations (1)

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length_a	71.460 Å
length_b	72.190 Å
length_c	73.120 Å
angle_alpha	90.00 °
angle_beta	100.70 °
angle_gamma	90.00 °
z_pdb	4

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	2.300 Å
resolution_low	8.000 Å
r_factor	—
r_work	0.1530
r_free	—

fit	/app/data/saxs_computation/d9/1d9i/1d9i.fit
pddf	/app/data/pr_computation/d9/1d9i/1d9i.pr.out
profile	/app/data/saxs_computation/d9/1d9i/1d9i.dat

STRUCTURE OF THROMBIN COMPLEXED WITH SELECTIVE NON-ELECTOPHILIC INHIBITORS HAVING CYCLOHEXYL MOIETIES AT P1

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 non-polymer

Entity 4 non-polymer

Entity 5 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)