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1cvu

CRYSTAL STRUCTURE OF ARACHIDONIC ACID BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2

Method: X-RAY DIFFRACTION D_max: 99.1 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1cvu
deposition_date	1999-08-24
title	CRYSTAL STRUCTURE OF ARACHIDONIC ACID BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2
keywords	COX-2, CYCLOOXYGENASE, PROSTAGLANDIN, ARACHIDONATE, ENDOPEROXIDE, OXIDOREDUCTASE-peptide complex; OXIDOREDUCTASE/peptide
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	32.25 Å
rg_electron	31.35 Å
i0	254606000.00
molecular_weight	132360.0 kDa
excluded_volume	167300 Å³
envelope_volume	198590 Å³
shell_volume	50566 Å³
envelope_diameter	102.9 Å
shell_rg	40.19 Å
envelope_rg	31.28 Å
shape_rg	31.32 Å
total_rg	32.17 Å
total_atoms	9329
n_residues	1113
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	99.1 Å
rg_real	32.09 Å
rg_real_error	0.51 Å
i0_real	2.5460e+08
i0_real_error	3.5900e+06
rg_reciprocal	32.16 Å
i0_reciprocal	254600000.0000
total_estimate	0.9011
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	1
r_peak_primary	38.4 Å
skewness	0.199
kurtosis	-0.487
angular_range	— – 0.2450 Å⁻¹
current_alpha	0.0000
highest_alpha	61650000.0000
n_real_points	50
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.942; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.988; Smooth: 0.898

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4. Crystallography & Experiment

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5. Entities & Polymer Info (8)

Entity 1 polymer

description	PROSTAGLANDIN H2 SYNTHASE-2
formula_weight	63416.4 kDa
ec_number	1.14.99.1
mutation	H207A (COX-1 NUMBERING)
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	10100

ANPCCSNPCQNRGECMSTGFDQYKCDCTRTGFYGENCTTPEFLTRIKLLLKPTPNTVHYILTHFKGVWNIVNNIPFLRSLIMKYVLTSRSYLIDSPPTYNVHYGYKSWEAFSNLSYYTRALPPVADDCPTPMGVKGNKELPDSKEVLEKVLLRREFIPDPQGSNMMFAFFAQHFTAQFFKTDHKRGPGFTRGLGHGVDLNHIYGETLDRQHKLRLFKDGKLKYQVIGGEVYPPTVKDTQVEMIYPPHIPENLQFAVGQEVFGLVPGLMMYATIWLREHQRVCDILKQEHPEWGDEQLFQTSKLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNQQFQYQNRIASEFNTLYHWHPLLPDTFNIEDQEYSFKQFLYNNSILLEHGLTQFVESFTRQIAGRVAGGRNVPIAVQAVAKASIDQSREMKYQSLNEYRKRFSLKPYTSFEELTGEKEMAAELKALYSDIDVMELYPALLVEKPRPDAIFGETMVELGAPFSLKGLMGNPICSPQYWKPSTFGGEVGFKIINTASIQSLICNNVKGCPFTSFNVQ

Source

organism	Mus musculus
common_name	house mouse
ncbi_taxonomy_id	10090
host_organism	Spodoptera frugiperda

Entity 2 polymer

description	PROTEIN (9-MER)
formula_weight	907.0 kDa
src_method	syn
entity_count	1

Polymer

type	polypeptide(L)
strand_id	F

TKTATINAS

Entity 3 branched

description	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	424.4 kDa
src_method	syn
entity_count	2

Entity 4 branched

description	;alpha-D-mannopyranose-(1-6)-alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose ;
formula_weight	748.7 kDa
src_method	man
entity_count	2

Entity 5 non-polymer

description	2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	221.2 kDa
src_method	syn
entity_count	2

Entity 6 non-polymer

description	octyl beta-D-glucopyranoside
formula_weight	292.4 kDa
src_method	syn
entity_count	5

Entity 7 non-polymer

description	ARACHIDONIC ACID
formula_weight	304.5 kDa
src_method	syn
entity_count	2

Entity 8 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	771

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6. Citations (2)

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length_a	181.036 Å
length_b	133.960 Å
length_c	124.834 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

space_group	I 2 2 2
int_tables_number	23
crystal_system	—

resolution	2.400 Å
resolution_low	35.000 Å
r_factor	—
r_work	0.2040
r_free	0.2350

fit	/app/data/saxs_computation/cv/1cvu/1cvu.fit
pddf	/app/data/pr_computation/cv/1cvu/1cvu.pr.out
profile	/app/data/saxs_computation/cv/1cvu/1cvu.dat

CRYSTAL STRUCTURE OF ARACHIDONIC ACID BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2

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 (8)

Entity 1 polymer

Polymer

Source

Entity 2 polymer

Polymer

Entity 3 branched

Entity 4 branched

Entity 5 non-polymer

Entity 6 non-polymer

Entity 7 non-polymer

Entity 8 water

6. Citations (2)

7. Files & Curves (10)

Files (7)

Curves (3)