SAXSdb — 8u59

▼

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

Thiol:disulfide interchange protein DsbA

Escherichia coli K-12

State in the Current Structure

Assembly	Physical composition	Protein state	Molecular copy count	Associated components	Data consistency
1	Protein monomer	Monomer	Protein 1	~{N}-[(4-thiophen-3-ylphenyl)methyl]cyclohexanamine × 1 water × 1	Consistent with protein count
2	Protein monomer	Monomer	Protein 1	N-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide × 1 COPPER (II) ION × 1 water × 1	Consistent with protein count

Other States of the Same Protein in the Database

View Construct and Data Evidence

UniProt name	DSBA_ECOLI
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–189； UniProt 20–208 Author chain B； PDBConstruct 1–189； UniProt 20–208

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.

▼

2. Structure Basics 2. Structure Basics

Entry ID entry_id	8u59
Deposition date deposition_date	2023-09-12
Structure title title	EcDsbA soaked with N-(2-fluorophenyl)-5-methylisoxazole-3-carboxamide and N-(4-(thiophen-3-yl)benzyl)cyclohexanamine
Keywords keywords	Inhibitor, OXIDOREDUCTASE; OXIDOREDUCTASE
Experimental Method method	X-RAY DIFFRACTION

▼

3. Official assembly/model SAXS Official SAXS Profiles

This page reads only the latest assembly calculations. Every curve maps to an explicit PDB entry, official biological assembly and coordinate model.

8u59__assembly_1__model_1

Assembly 1 · Model 1 · CRYSOL 4.1.3-1-20251215 (887e7ef)

Download this curve (.dat)

8u59__assembly_1__model_1 | I(q)

100 plotted points; both axes use logarithmic scales.

8u59__assembly_1__model_1 | P(r) · Pending

P(r) will be calculated and displayed separately for the same assembly/model.

Rg（Guinier）	17.86 Å
Rg (electron density)	16.70 Å
Total Rg	17.67 Å
Atom count	1482
Residues	188
Excluded volume	26084 Å³
Maximum q	0.500 Å⁻¹

Assembly	Model	Structure unit	Oligomeric description	Status	CRYSOL	Actions
1	1	`8u59__assembly_1__model_1`	monomeric （1）	Success	4.1.3-1-20251215 (887e7ef)	View Download
2	1	`8u59__assembly_2__model_1`	monomeric （1）	Success	4.1.3-1-20251215 (887e7ef)	View Download

▶

4. Crystallography and Experiment 4. Crystallography & Experiment

▶

5. Entities and Polymers Entities & Polymers (5)

Entity 1 Entity 1 polymer

Description description	Thiol:disulfide interchange protein DsbA
Molecular weight formula_weight	21155.0 kDa
Source method src_method	man
Copy count entity_count	2

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B
Atom count atom_count	3236

AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEKK

Source Source

Source organism organism	Escherichia coli K-12
NCBI taxonomy ID ncbi_taxonomy_id	83333
Host organism host_organism	Escherichia coli BL21(DE3)

Entity 2 Entity 2 non-polymer

Description description	~{N}-[(4-thiophen-3-ylphenyl)methyl]cyclohexanamine
Molecular weight formula_weight	271.4 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 3 Entity 3 non-polymer

Description description	N-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide
Molecular weight formula_weight	220.2 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 4 Entity 4 non-polymer

Description description	COPPER (II) ION
Molecular weight formula_weight	63.5 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 5 Entity 5 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	288

▶

Unit-cell length a length_a	115.518 Å
Unit-cell length b length_b	64.655 Å
Unit-cell length c length_c	74.441 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	125.83 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	8

Space group space_group	C 1 2 1
Space-group number int_tables_number	5
Crystal system crystal_system	—

Resolution resolution	1.770 Å
Low-resolution limit resolution_low	48.760 Å
R factor r_factor	0.1867
R_work r_work	0.1849
R_free r_free	0.2215

EcDsbA soaked with N-(2-fluorophenyl)-5-methylisoxazole-3-carboxamide and N-(4-(thiophen-3-yl)benzyl)cyclohexanamine

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

Thiol:disulfide interchange protein DsbA

State in the Current Structure

Other States of the Same Protein in the Database

2. Structure Basics 2. Structure Basics

3. Official assembly/model SAXS Official SAXS Profiles

8u59__assembly_1__model_1

8u59__assembly_1__model_1 | I(q)

8u59__assembly_1__model_1 | P(r) · Pending

4. Crystallography and Experiment 4. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction

5. Entities and Polymers Entities & Polymers (5)

Entity 1 Entity 1 polymer

Polymer Polymer

Source Source

Entity 2 Entity 2 non-polymer

Entity 3 Entity 3 non-polymer

Entity 4 Entity 4 non-polymer

Entity 5 Entity 5 water

7. Citations (1)

EcDsbA soaked with N-(2-fluorophenyl)-5-methylisoxazole-3-carboxamide and N-(4-(thiophen-3-yl)benzyl)cyclohexanamine

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

Thiol:disulfide interchange protein DsbA

State in the Current Structure

Other States of the Same Protein in the Database

Monomer

Homodimer

Homotetramer

Other homooligomers

Heteromeric or nucleic-acid complex

2. Structure Basics 2. Structure Basics

3. Official assembly/model SAXS Official SAXS Profiles

8u59__assembly_1__model_1

8u59__assembly_1__model_1 | I(q)

8u59__assembly_1__model_1 | P(r) · Pending

4. Crystallography and Experiment 4. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction

5. Entities and Polymers Entities & Polymers (5)

Entity 1 Entity 1 polymer

Polymer Polymer

Source Source

Entity 2 Entity 2 non-polymer

Entity 3 Entity 3 non-polymer

Entity 4 Entity 4 non-polymer

Entity 5 Entity 5 water

7. Citations (1)