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1c1u

RECRUITING ZINC TO MEDIATE POTENT, SPECIFIC INHIBITION OF SERINE PROTEASES

Method: X-RAY DIFFRACTION D_max: 59.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1c1u
deposition_date	1999-07-21
title	RECRUITING ZINC TO MEDIATE POTENT, SPECIFIC INHIBITION OF SERINE PROTEASES
keywords	;ZN(II)-MEDIATED SERINE PROTEASE INHIBITORS, PH DEPENDENCE, ZN(II) AFFINITY STUCTURE-BASED DRUG DESIGN, SERINE PROTEASE/INHIBITOR, BLOOD CLOTTING-HYDROLASE INHIBITOR COMPLEX ;; BLOOD CLOTTING/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	19.36 Å
rg_electron	18.11 Å
i0	21335500.00
molecular_weight	34940.0 kDa
excluded_volume	43567 Å³
envelope_volume	48781 Å³
shell_volume	21571 Å³
envelope_diameter	61.1 Å
shell_rg	25.42 Å
envelope_rg	18.49 Å
shape_rg	18.11 Å
total_rg	19.10 Å
total_atoms	4844
n_residues	298
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	59.5 Å
rg_real	19.20 Å
rg_real_error	0.23 Å
i0_real	2.1340e+07
i0_real_error	2.6060e+05
rg_reciprocal	19.22 Å
i0_reciprocal	21340000.0000
total_estimate	0.8973
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	25.1 Å
skewness	0.103
kurtosis	-0.434
angular_range	— – 0.4100 Å⁻¹
current_alpha	0.0000
highest_alpha	8262000.0000
n_real_points	72
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.894; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.983; Smooth: 0.996

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4. Crystallography & Experiment

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5. Entities & Polymer Info (7)

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	5713

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	ACETYL HIRUDIN
formula_weight	1491.5 kDa
src_method	syn
entity_count	1

Polymer

type	polypeptide(L)
strand_id	I

DFEEIPEEYLQ

Entity 4 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	1

Entity 6 non-polymer

description	(5-AMIDINO-2-BENZIMIDAZOLYL)(2-BENZIMIDAZOLYL)METHANE
formula_weight	290.3 kDa
src_method	syn
entity_count	1

Entity 7 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	288

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6. Citations (1)

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length_a	71.680 Å
length_b	72.120 Å
length_c	73.110 Å
angle_alpha	90.00 °
angle_beta	101.62 °
angle_gamma	90.00 °
z_pdb	4

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	1.750 Å
resolution_low	7.500 Å
r_factor	0.2060
r_work	0.2060
r_free	0.2350

fit	/app/data/saxs_computation/c1/1c1u/1c1u.fit
pddf	/app/data/pr_computation/c1/1c1u/1c1u.pr.out
profile	/app/data/saxs_computation/c1/1c1u/1c1u.dat

RECRUITING ZINC TO MEDIATE POTENT, SPECIFIC INHIBITION OF SERINE PROTEASES

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 (7)

Entity 1 polymer

Polymer

Entity 2 polymer

Polymer

Entity 3 polymer

Polymer

Entity 4 non-polymer

Entity 5 non-polymer

Entity 6 non-polymer

Entity 7 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)