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1bmn

;HUMAN ALPHA-THROMBIN COMPLEXED WITH [S-(R,R)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALENYLSULFONYL)-L-SERYL]-PYRROLIDINYL]METHYL]-3-PIPERIDENECARBOXAMIDE (BMS-189090) ;

Method: X-RAY DIFFRACTION D_max: 57.5 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bmn
deposition_date	1995-11-14
title	;HUMAN ALPHA-THROMBIN COMPLEXED WITH [S-(R,R)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALENYLSULFONYL)-L-SERYL]-PYRROLIDINYL]METHYL]-3-PIPERIDENECARBOXAMIDE (BMS-189090) ;
keywords	HYDROLASE, COMPLEX (SERINE PROTEASE-INHIBITOR), 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	19.20 Å
rg_electron	18.03 Å
i0	20143600.00
molecular_weight	34272.0 kDa
excluded_volume	42928 Å³
envelope_volume	48021 Å³
shell_volume	21346 Å³
envelope_diameter	58.0 Å
shell_rg	25.16 Å
envelope_rg	18.35 Å
shape_rg	18.03 Å
total_rg	19.00 Å
total_atoms	2412
n_residues	292
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	57.5 Å
rg_real	19.03 Å
rg_real_error	0.20 Å
i0_real	2.0140e+07
i0_real_error	2.0830e+05
rg_reciprocal	19.06 Å
i0_reciprocal	20140000.0000
total_estimate	0.7140
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	25.5 Å
skewness	0.061
kurtosis	-0.498
angular_range	— – 0.4150 Å⁻¹
current_alpha	0.0000
highest_alpha	7671000.0000
n_real_points	73
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.924; Stabil: 1.000; Sysdev: 0.182; Positv: 1.000; Valcen: 0.973; Smooth: 0.987

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	ALPHA-THROMBIN
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	2457

TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR

Entity 2 polymer

description	ALPHA-THROMBIN
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	HIRUDIN I
formula_weight	1468.5 kDa
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	I

GDFEEIPEEYLQ

Entity 4 non-polymer

description	[S-(R,R)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALENYLSULFONYL)-L-SERYL]-3-PYRROLIDINYL]METHYL]-3-PIPERIDENECARBOXA MIDE
formula_weight	530.6 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	45

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6. Citations (1)

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length_a	167.780 Å
length_b	49.040 Å
length_c	43.790 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 2
int_tables_number	18
crystal_system	—

resolution	2.800 Å
resolution_low	8.000 Å
r_factor	0.1620
r_work	0.1620
r_free	—

fit	/app/data/saxs_computation/bm/1bmn/1bmn.fit
pddf	/app/data/pr_computation/bm/1bmn/1bmn.pr.out
profile	/app/data/saxs_computation/bm/1bmn/1bmn.dat

;HUMAN ALPHA-THROMBIN COMPLEXED WITH [S-(R,R)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALENYLSULFONYL)-L-SERYL]-PYRROLIDINYL]METHYL]-3-PIPERIDENECARBOXAMIDE (BMS-189090) ;

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

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)

;HUMAN ALPHA-THROMBIN COMPLEXED WITH [S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALENYLSULFONYL)-L-SERYL]-PYRROLIDINYL]METHYL]-3-PIPERIDENECARBOXAMIDE (BMS-189090) ;

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

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)

;HUMAN ALPHA-THROMBIN COMPLEXED WITH [S-(R,R)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALENYLSULFONYL)-L-SERYL]-PYRROLIDINYL]METHYL]-3-PIPERIDENECARBOXAMIDE (BMS-189090) ;