SAXSdb — 1bma

▼

1. Structure Basics

entry_id	1bma
deposition_date	1995-05-01
title	BENZYL METHYL AMINIMIDE INHIBITOR COMPLEXED TO PORCINE PANCREATIC ELASTASE
keywords	SERINE PROTEASE, Metal-binding, Protease, Secreted, Zymogen, HYDROLASE-HYDROLASE INHIBITOR complex; HYDROLASE/HYDROLASE INHIBITOR
method	X-RAY DIFFRACTION

▼

Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

▼

2. SAXS Parameters (CRYSOL)

rg_guinier	17.73 Å
rg_electron	16.68 Å
i0	24508000.00
molecular_weight	24748.0 kDa
excluded_volume	23595 Å³
envelope_volume	37123 Å³
shell_volume	18124 Å³
envelope_diameter	54.7 Å
shell_rg	23.40 Å
envelope_rg	16.94 Å
shape_rg	16.66 Å
total_rg	17.45 Å
total_atoms	1865
n_residues	240
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

▼

3. P(r) Analysis (GNOM)

dmax	54.1 Å
rg_real	17.59 Å
rg_real_error	0.20 Å
i0_real	2.4510e+07
i0_real_error	2.6130e+05
rg_reciprocal	17.60 Å
i0_reciprocal	24510000.0000
total_estimate	0.9009
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	22.4 Å
skewness	0.121
kurtosis	-0.465
angular_range	— – 0.4500 Å⁻¹
current_alpha	0.0000
highest_alpha	5881000.0000
n_real_points	76
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.913; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.986; Smooth: 0.981

▶

4. Crystallography & Experiment

▶

5. Entities & Polymer Info (5)

Entity 1 polymer

description	Chymotrypsin-like elastase family member 1
formula_weight	25928.0 kDa
ec_number	3.4.21.36
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2006

VVGGTEAQRNSWPSQISLQYRSGSSWAHTCGGTLIRQNWVMTAAHCVDRELTFRVVVGEHNLNQNNGTEQYVGVQKIVVHPYWNTDDVAAGYDIALLRLAQSVTLNSYVQLGVLPRAGTILANNSPCYITGWGLTRTNGQLAQTLQQAYLPTVDYAICSSSSYWGSTVKNSMVCAGGDGVRSGCQGDSGGPLHCLVNGQYAVHGVTSFVSRLGCNVTRKPTVFTRVSAYISWINNVIASN

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	;(1R)-1-benzyl-1-methyl-1-(2-{[4-(1-methylethyl)phenyl]amino}-2-oxoethyl)-2-{(2S)-4-methyl-2-[(trifluoroacetyl)amino]pentanoyl}diazanium ;
formula_weight	521.6 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	134

▶

6. Citations (8)

Interaction of a peptidomimetic aminimide inhibitor with elastase.

Science (1995)

PMID: 7604279 PRIMARY

;Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors ;

Biochemistry (1995)

Interaction of the Peptide Cf3-Leu-Ala-Nh-C6H4-Cf3 (Tfla) with Porcine Pancreatic Elastase. X-Ray Studies at 1.8 Angstroms

J.Mol.Recog. (1990)

Structure of Native Porcine Pancreatic Elastase at 1.65 Angstroms Resolution

Acta Crystallogr.,Sect.B (1988)

Structure of the Product Complex of Acetyl-Ala-Pro-Ala with Porcine Pancreatic Elastase at 1.65 Angstroms Resolution

J.Mol.Biol. (1986)

Crystallographic Study of the Binding of a Tri-Fluoroacetyl Dipeptide Anilide Inhibitor with Elastase

J.Mol.Biol. (1982)

The Indirect Mechanism of Action of the Trifluoroacetyl Peptides on Elastase

Eur.J.Biochem. (1980)

;The Atomic Structure of Crystalline Porcine Pancreatic Elastase at 2.5 Angstroms Resolution. Comparisons with the Structure of Alpha-Chymotrypsin ;

J.Mol.Biol. (1978)

▶

length_a	52.160 Å
length_b	57.680 Å
length_c	75.520 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	1.800 Å
resolution_low	10.000 Å
r_factor	0.1920
r_work	0.1920
r_free	—

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

BENZYL METHYL AMINIMIDE INHIBITOR COMPLEXED TO PORCINE PANCREATIC ELASTASE

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