SAXSdb — 8pi1

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

Arylesterase

Pseudomonas fluorescens

State in the Current Structure

Assembly	Physical composition	Protein state	Molecular copy count	Associated components	Data consistency
1	Protein homooligomer	Homooligomer	Protein 3	N-[2-[3,5-bis[2-(2-iodanylethanoylamino)ethanoyl]-1,3,5-triazinan-1-yl]-2-oxidanylidene-ethyl]-2-iodanyl-ethanamide × 2 GLYCEROL × 3 water × 3	Consistent with protein count
2	Protein homooligomer	Homooligomer	Protein 3	N-[2-[3,5-bis[2-(2-iodanylethanoylamino)ethanoyl]-1,3,5-triazinan-1-yl]-2-oxidanylidene-ethyl]-2-iodanyl-ethanamide × 2 GLYCEROL × 6 water × 3	Consistent with protein count
3	Protein homooligomer	Homooligomer	Protein 3	N-[2-[3,5-bis[2-(2-iodanylethanoylamino)ethanoyl]-1,3,5-triazinan-1-yl]-2-oxidanylidene-ethyl]-2-iodanyl-ethanamide × 2 GLYCEROL × 3 water × 3	Consistent with protein count
4	Protein homooligomer	Homooligomer	Protein 3	N-[2-[3,5-bis[2-(2-iodanylethanoylamino)ethanoyl]-1,3,5-triazinan-1-yl]-2-oxidanylidene-ethyl]-2-iodanyl-ethanamide × 2 GLYCEROL × 9 water × 3	Consistent with protein count
5	Protein homooligomer	Homooligomer	Protein 3	N-[2-[3,5-bis[2-(2-iodanylethanoylamino)ethanoyl]-1,3,5-triazinan-1-yl]-2-oxidanylidene-ethyl]-2-iodanyl-ethanamide × 2 GLYCEROL × 4 water × 3	Consistent with protein count

Other States of the Same Protein in the Database

View Construct and Data Evidence

UniProt name	ESTE_PSEFL
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–272； UniProt 1–272 Author chain B； PDBConstruct 1–272； UniProt 1–272 Author chain C； PDBConstruct 1–272； UniProt 1–272 Author chain D； PDBConstruct 1–272； UniProt 1–272 Author chain E； PDBConstruct 1–272； UniProt 1–272 Author chain F； PDBConstruct 1–272； UniProt 1–272 Author chain G； PDBConstruct 1–272； UniProt 1–272 Author chain H； PDBConstruct 1–272； UniProt 1–272 Author chain I； PDBConstruct 1–272； UniProt 1–272 Author chain J； PDBConstruct 1–272； UniProt 1–272 Author chain K； PDBConstruct 1–272； UniProt 1–272 Author chain L； PDBConstruct 1–272； UniProt 1–272 Author chain M； PDBConstruct 1–272； UniProt 1–272 Author chain N； PDBConstruct 1–272； UniProt 1–272 Author chain O； PDBConstruct 1–272； UniProt 1–272

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	8pi1
Deposition date deposition_date	2023-06-20
Structure title title	Bicyclic INCYPRO Pseudomonas fluorescens esterase
Keywords keywords	stabilization, cyclization, trimer, multimer, esterase, HYDROLASE; HYDROLASE
Experimental Method method	X-RAY DIFFRACTION

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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.

8pi1__assembly_4__model_1

Assembly 4 · Model 1 · CRYSOL 4.1.3-1-20251215 (887e7ef)

Download this curve (.dat)

8pi1__assembly_4__model_1 | I(q)

100 plotted points; both axes use logarithmic scales.

8pi1__assembly_4__model_1 | P(r) · Pending

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

Rg（Guinier）	28.25 Å
Rg (electron density)	27.43 Å
Total Rg	28.30 Å
Atom count	6457
Residues	814
Excluded volume	115010 Å³
Maximum q	0.500 Å⁻¹

Assembly	Model	Structure unit	Oligomeric description	Status	CRYSOL	Actions
1	1	`8pi1__assembly_1__model_1`	trimeric （3）	Success	4.1.3-1-20251215 (887e7ef)	View Download
2	1	`8pi1__assembly_2__model_1`	trimeric （3）	Success	4.1.3-1-20251215 (887e7ef)	View Download
3	1	`8pi1__assembly_3__model_1`	trimeric （3）	Success	4.1.3-1-20251215 (887e7ef)	View Download
4	1	`8pi1__assembly_4__model_1`	trimeric （3）	Success	4.1.3-1-20251215 (887e7ef)	View Download
5	1	`8pi1__assembly_5__model_1`	trimeric （3）	Success	4.1.3-1-20251215 (887e7ef)	View Download

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4. Crystallography and Experiment 4. Crystallography & Experiment

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5. Entities and Polymers Entities & Polymers (4)

Entity 1 Entity 1 polymer

Description description	Arylesterase
Molecular weight formula_weight	31075.2 kDa
EC 编号 ec_number	3.1.1.2,1.-.-.-
Mutation mutation	T3C, Q174C
Source method src_method	man
Copy count entity_count	15

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B,C,D,E,F,G,H,I,J,K,L,M,N,O
Atom count atom_count	32857

MSCFVAKDGTQIYFKDWGSGKPVLFSHGWLLDADMWEYQMEYLSSRGYRTIAFDRRGFGRSDQPWTGNDYDTFADDIAQLIEHLDLKEVTLVGFSMGGGDVARYIARHGSARVAGLVLLGAVTPLFGQKPDYPQGVPLDVFARFKTELLKDRAQFISDFNAPFYGINKGQVVSCGVQTQTLQIALLASLKATVDCVTAFAETDFRPDMAKIDVPTLVIHGDGDQIVPFETTGKVAAELIKGAELKVYKDAPHGFAVTHAQQLNEDLLAFLKRGSHHHHHH

Source Source

Source organism organism	Pseudomonas fluorescens
NCBI taxonomy ID ncbi_taxonomy_id	294
Host organism host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	N-[2-[3,5-bis[2-(2-iodanylethanoylamino)ethanoyl]-1,3,5-triazinan-1-yl]-2-oxidanylidene-ethyl]-2-iodanyl-ethanamide
Molecular weight formula_weight	762.1 kDa
Source method src_method	syn
Copy count entity_count	10

Entity 3 Entity 3 non-polymer

Description description	GLYCEROL
Molecular weight formula_weight	92.1 kDa
Source method src_method	syn
Copy count entity_count	25

Entity 4 Entity 4 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	533

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Unit-cell length a length_a	254.800 Å
Unit-cell length b length_b	146.250 Å
Unit-cell length c length_c	154.590 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	122.63 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	60

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

Resolution resolution	2.500 Å
Low-resolution limit resolution_low	77.720 Å
R factor r_factor	0.1842
R_work r_work	0.1821
R_free r_free	0.2235

Bicyclic INCYPRO Pseudomonas fluorescens esterase

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

Arylesterase

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

8pi1__assembly_4__model_1

8pi1__assembly_4__model_1 | I(q)

8pi1__assembly_4__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 (4)

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 water

7. Citations (1)

Bicyclic INCYPRO Pseudomonas fluorescens esterase

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

Arylesterase

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

8pi1__assembly_4__model_1

8pi1__assembly_4__model_1 | I(q)

8pi1__assembly_4__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 (4)

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 water

7. Citations (1)