SAXSdb — 4o5t

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

Diisopropyl-fluorophosphatase

Loligo vulgaris

State in the Current Structure

Assembly	Physical composition	Protein state	Molecular copy count	Associated components	Data consistency
1	Protein monomer	Monomer	Protein 1	4-{[2-(phosphonooxy)ethyl]carbamoyl}benzyl [(1R,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate × 1 water × 1	Consistent with protein count
2	Protein monomer	Monomer	Protein 1	4-{[2-(phosphonooxy)ethyl]carbamoyl}benzyl [(1R,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate × 1 water × 1	Consistent with protein count

Other States of the Same Protein in the Database

View Construct and Data Evidence

UniProt name	DFPA_LOLVU
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–327； UniProt 1–314 Author chain B； PDBConstruct 1–327； UniProt 1–314

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	4o5t
Deposition date deposition_date	2013-12-20
Structure title title	Crystal structure of Diels-Alderase CE20 in complex with a product analog
Keywords keywords	;protein engineering, computer-aided design, Diels-Alder reaction, enzyme design, directed evolution, substrate specificity, beta-propeller, helix-loop-helix, de novo protein, artificial catalyst, Diels-Alderase, catalyst for cycloaddition, Hydrolase, enzyme-product analog complex' ;; De Novo Protein, 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.

4o5t__assembly_1__model_1

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

Download this curve (.dat)

4o5t__assembly_1__model_1 | I(q)

100 plotted points; both axes use logarithmic scales.

4o5t__assembly_1__model_1 | P(r) · Pending

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

Rg（Guinier）	18.87 Å
Rg (electron density)	17.63 Å
Total Rg	18.61 Å
Atom count	4602
Residues	319
Excluded volume	42176 Å³
Maximum q	0.500 Å⁻¹

Assembly	Model	Structure unit	Oligomeric description	Status	CRYSOL	Actions
1	1	`4o5t__assembly_1__model_1`	monomeric （1）	Success	4.1.3-1-20251215 (887e7ef)	View Download
2	1	`4o5t__assembly_2__model_1`	monomeric （1）	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 (3)

Entity 1 Entity 1 polymer

Description description	Diisopropyl-fluorophosphatase
Molecular weight formula_weight	37300.1 kDa
EC 编号 ec_number	3.1.8.2
Mutation mutation	;V13M, A21T, I33V, 36-PYVEVNGKPA-45 replaced by 36-SPLSEALINANSLAEAYEARSDA-58, R63H, I85S, A87I, K121N, R128C, E151G, Q162R, A186C, K223N, D245V, S284A, A285N, E301D, L322S ;
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	9279

MEIPVIEPLFTKMTEDIPGATGPVFDKNGDFYVVASPLSEALINANSLAEAYEARSDAGEILHIDLKTGKKTVICKPEVNGYGGSPIGCQCDRDANQLFVADMRLGLLVVQTDGTFEEIANKDSEGRCMQGCAYCAFDYEGNLWITAPAGGVAPADFTISLREKFGSIYCFTTDGQMIQVDTAFQCPAGIAVRHMNDGRPYQLIVAEQPTKKLWSYDIKGPANIENKKVWGHIPGTHKGGAAGMVFDEDNNLLVANWGSSHIEVFGPDGGQPKMRIRCPFEKPANLHFKPQTKTIFVTEHDNNAVWKFEWQRNGKKQYCETSKFGIFGSLEHHHHHH

Source Source

Source organism organism	Loligo vulgaris
Common name common_name	Common European squid
NCBI taxonomy ID ncbi_taxonomy_id	6622
Host organism host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	4-{[2-(phosphonooxy)ethyl]carbamoyl}benzyl [(1R,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate
Molecular weight formula_weight	469.4 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 3 Entity 3 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	25

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6. Fold Classification (SCOP + CATH) 5 domains

SCOP 2.08 (3 domains)

Domain ID domain_id	d4o5ta_
Class class	b — All beta proteins
Fold Fold fold	b.68 — 6-bladed beta-propeller
Superfamily Superfamily superfamily	b.68.6 — Calcium-dependent phosphotriesterase
Family Family family	b.68.6.1 — SGL-like

Domain ID domain_id	d4o5tb1
Class class	b — All beta proteins
Fold Fold fold	b.68 — 6-bladed beta-propeller
Superfamily Superfamily superfamily	b.68.6 — Calcium-dependent phosphotriesterase
Family Family family	b.68.6.1 — SGL-like

Domain ID domain_id	d4o5tb2
Class class	l — Artifacts
Fold Fold fold	l.1 — Tags
Superfamily Superfamily superfamily	l.1.1 — Tags
Family Family family	l.1.1.1 — Tags

CATH v4.4 (2 domains)

Domain ID domain_id	4o5tA00
Class class	2 — Mainly Beta
Architecture architecture	120 — 6 Propeller
Topology topology	10 — Neuraminidase
Homologous superfamily homologous superfamily	30 — TolB, C-terminal domain

Domain ID domain_id	4o5tB00
Class class	2 — Mainly Beta
Architecture architecture	120 — 6 Propeller
Topology topology	10 — Neuraminidase
Homologous superfamily homologous superfamily	30 — TolB, C-terminal domain

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Unit-cell length a length_a	88.650 Å
Unit-cell length b length_b	128.940 Å
Unit-cell length c length_c	106.530 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	16

Space group space_group	C 2 2 21
Space-group number int_tables_number	20
Crystal system crystal_system	—

Resolution resolution	2.900 Å
Low-resolution limit resolution_low	43.080 Å
R factor r_factor	0.2308
R_work r_work	0.2279
R_free r_free	0.2876

Crystal structure of Diels-Alderase CE20 in complex with a product analog

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

Diisopropyl-fluorophosphatase

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

4o5t__assembly_1__model_1

4o5t__assembly_1__model_1 | I(q)

4o5t__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 (3)

Entity 1 Entity 1 polymer

Polymer Polymer

Source Source

Entity 2 Entity 2 non-polymer

Entity 3 Entity 3 water

6. Fold Classification (SCOP + CATH) 5 domains

SCOP 2.08 (3 domains)

CATH v4.4 (2 domains)

7. Citations (1)

Crystal structure of Diels-Alderase CE20 in complex with a product analog

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

Diisopropyl-fluorophosphatase

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

4o5t__assembly_1__model_1

4o5t__assembly_1__model_1 | I(q)

4o5t__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 (3)

Entity 1 Entity 1 polymer

Polymer Polymer

Source Source

Entity 2 Entity 2 non-polymer

Entity 3 Entity 3 water

6. Fold Classification (SCOP + CATH) 5 domains

SCOP 2.08 (3 domains)

CATH v4.4 (2 domains)

7. Citations (1)