SAXSdb — 1bvq

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1. Protein Identity and Related Structures Protein Identity & Related Structures

PROTEIN (4-HYDROXYBENZOYL COA THIOESTERASE)

OrganismNot specified

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein homooligomer Homooligomer Protein × 4 PDB declaration: tetrameric（4） Consistent with protein copy count	Chain A； UniProt 1–141	Not recorded	EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 4	X-RAY DIFFRACTION X-ray crystallization conditions：pH 7；0.9 M AMMONIUM SULFATE 1.0 % 2-METHYL-2,4-PENTADIOL 50 MM HEPES PH 7.0	Resolution 2.00 Å

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB	Difference from Current Entry 1BVQ	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1LO7 X-ray structure of 4-Hydroxybenzoyl CoA Thioesterase complexed with 4-hydroxyphenacyl CoA Deposited 2002-05-06	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric	Chain A 1–141（141 aa）	Not recorded	4CO 4-HYDROXYPHENACYL COENZYME A × 4 EDO 1,2-ETHANEDIOL × 8	X-RAY DIFFRACTION X-ray crystallization conditions batch；pH 5；277 K；PEG 8000, potassium chloride, succinate, 4-hydroxyphenacyl CoA, pH 5.0, batch at 277K	Resolution 1.50 Å R-free 0.198
1LO8 X-ray crystal structure of 4-hydroxybenzoyl CoA thioesterase complexed with 4-hydroxybenzyl CoA Deposited 2002-05-06	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric	Chain A 1–141（141 aa）	Not recorded	4CA 4-HYDROXYBENZYL COENZYME A × 4	X-RAY DIFFRACTION X-ray crystallization conditions batch；pH 5；277 K；PEG 8000, potassium chloride, succinate, 4-hydroxybenzyl CoA, pH 5.0, batch at 277K	Resolution 1.80 Å R-free 0.247
1LO9 X-ray crystal structure of 4-hydroxybenzoyl CoA thioesterase mutant D17N complexed with 4-hydroxybenzoyl CoA Deposited 2002-05-06	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric	Chain A 1–141（141 aa）	Mutation：D17N	BCA 4-HYDROXYBENZOYL COENZYME A × 4	X-RAY DIFFRACTION X-ray crystallization conditions batch；pH 6；277 K；PEG 5000-O-methylether, potassium chloride, MES, 4-hydroxybenzoyl CoA, pH 6.0, batch at 277K	Resolution 2.80 Å R-free 0.247

3 other PDB entries and 3 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	4HBT_PSEUC
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–141； UniProt 1–141

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	1bvq
Deposition date deposition_date	1998-09-16
Structure title title	THREE-DIMENSIONAL STRUCTURE OF 4-HYDROXYBENZOYL COA THIOESTERASE FROM PSEUDOMONAS SP. STRAIN CBS-3.
Keywords keywords	HYDROLASE; HYDROLASE
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	17.28 Å
Radius of gyration Rg (electron density) rg_electron	16.35 Å
Forward intensity I(0) i0	5282520.00
Molecular weight molecular_weight	16125.0 kDa
Excluded volume excluded_volume	20007 Å³
Envelope volume envelope_volume	23704 Å³
Hydration-shell volume shell_volume	12809 Å³
Envelope diameter envelope_diameter	56.7 Å
Shell Rg shell_rg	21.39 Å
Envelope Rg envelope_rg	16.65 Å
Shape Rg shape_rg	16.35 Å
Total Rg total_rg	17.28 Å
Total atoms total_atoms	1130
Residues n_residues	139
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	57.4 Å
Rg (real space) rg_real	17.30 Å
Rg uncertainty (real space) rg_real_error	0.35 Å
I(0) (real space) i0_real	5.2830e+06
I(0) uncertainty (real space) i0_real_error	6.5700e+04
Rg (reciprocal space) rg_reciprocal	17.29 Å
I(0) (reciprocal space) i0_reciprocal	5283000.0000
Solution quality estimate total_estimate	0.8749
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	18.1 Å
Skewness Skewness skewness	0.372
Kurtosis Kurtosis kurtosis	-0.357
Angular range angular_range	— – 0.4600 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	1085000.0000
Real-space data points n_real_points	77
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.830; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.965; Smooth: 0.914

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

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7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

Domain ID domain_id	d1bvqa_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.38 — Thioesterase/thiol ester dehydrase-isomerase
Superfamily Superfamily superfamily	d.38.1 — Thioesterase/thiol ester dehydrase-isomerase
Family Family family	d.38.1.1 — 4HBT-like

CATH v4.4 (1 domains)

Domain ID domain_id	1bvqA00
Class class	3 — Alpha Beta
Architecture architecture	10 — Roll
Topology topology	129 — Thiol Ester Dehydrase; Chain A
Homologous superfamily homologous superfamily	10 — Hotdog Thioesterase

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8. Citations (1)

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Unit-cell length a length_a	49.600 Å
Unit-cell length b length_b	56.000 Å
Unit-cell length c length_c	93.600 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	8

Space group space_group	I 2 2 2
Space-group number int_tables_number	23
Crystal system crystal_system	—

Resolution resolution	2.000 Å
Low-resolution limit resolution_low	30.000 Å
R factor r_factor	—
R_work r_work	—
R_free r_free	—

Description description	PROTEIN (4-HYDROXYBENZOYL COA THIOESTERASE)
Molecular weight formula_weight	16140.5 kDa
EC 编号 ec_number	3.8.1.6
Source method src_method	nat
Copy count entity_count	1

Polymer type type	polypeptide(L)
Chain IDs strand_id	A
Atom count atom_count	1196

THREE-DIMENSIONAL STRUCTURE OF 4-HYDROXYBENZOYL COA THIOESTERASE FROM PSEUDOMONAS SP. STRAIN CBS-3.

1. Protein Identity and Related Structures Protein Identity & Related Structures

PROTEIN (4-HYDROXYBENZOYL COA THIOESTERASE)

State in the Current Structure

Other States of the Same Protein in the Database

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

2. Structure Basics 2. Structure Basics

3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

5. Crystallography and Experiment 5. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction

6. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Polymer Polymer

Entity 2 Entity 2 non-polymer

Entity 3 Entity 3 water

7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

CATH v4.4 (1 domains)

8. Citations (1)

9. Files and Curves (10)

Files (7)

Curves (3)

Description description	4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID
Molecular weight formula_weight	238.3 kDa
Source method src_method	syn
Copy count entity_count	1

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	66

fit	/app/data/saxs_computation/bv/1bvq/1bvq.fit
pddf	/app/data/pr_computation/bv/1bvq/1bvq.pr.out
profile	/app/data/saxs_computation/bv/1bvq/1bvq.dat