SAXSdb — 4o5s

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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	water × 1	Consistent with protein count
2	Protein monomer	Monomer	Protein 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	4o5s
Deposition date deposition_date	2013-12-20
Structure title title	Crystal structure of Diels-Alderase CE11
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 ;; 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.

4o5s__assembly_1__model_1

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

Download this curve (.dat)

4o5s__assembly_1__model_1 | I(q)

100 plotted points; both axes use logarithmic scales.

4o5s__assembly_1__model_1 | P(r) · Pending

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

Rg（Guinier）	18.93 Å
Rg (electron density)	17.76 Å
Total Rg	18.74 Å
Atom count	2407
Residues	323
Excluded volume	42712 Å³
Maximum q	0.500 Å⁻¹

Assembly	Model	Structure unit	Oligomeric description	Status	CRYSOL	Actions
1	1	`4o5s__assembly_1__model_1`	monomeric （1）	Success	4.1.3-1-20251215 (887e7ef)	View Download
2	1	`4o5s__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 (2)

Entity 1 Entity 1 polymer

Description description	Diisopropyl-fluorophosphatase
Molecular weight formula_weight	37258.2 kDa
EC 编号 ec_number	3.1.8.2
Mutation mutation	;V13M, A21T, I33V, 36-PYVEVNGKPA-45 replaced by 36-SPLSEALTKANSPAEAYKASRGA-58, R63H, I85S, A87I, D113E, 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	4858

MEIPVIEPLFTKMTEDIPGATGPVFDKNGDFYVVASPLSEALTKANSPAEAYKASRGAGEILHIDLKTGKKTVICKPEVNGYGGSPIGCQCDRDANQLFVADMRLGLLVVQTEGTFEEIAKKDSEGRCMQGCAYCAFDYEGNLWITAPAGGVAPADFTISLREKFGSIYCFTTDGQMIQVDTAFQCPAGIAVRHMNDGRPYQLIVAEQPTKKLWSYDIKGPANIENKKVWGHIPGTHKGGAAGMVFDEDNNLLVANWGSSHIEVFGPDGGQPKMRIRCPFEKPANLHFKPQTKTIFVTEHDNNAVWKFEWQRNGKKQYCETSKFGIFGSLEHHHHHH

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 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	135

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6. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_id	d4o5sa_
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	d4o5sb_
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

CATH v4.4 (2 domains)

Domain ID domain_id	4o5sA00
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	4o5sB00
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	43.040 Å
Unit-cell length b length_b	46.150 Å
Unit-cell length c length_c	76.910 Å
Unit-cell angle α angle_alpha	84.12 °
Unit-cell angle β angle_beta	83.01 °
Unit-cell angle γ angle_gamma	66.18 °
Molecules per unit cell Z z_pdb	2

Space group space_group	P 1
Space-group number int_tables_number	1
Crystal system crystal_system	—

Resolution resolution	1.800 Å
Low-resolution limit resolution_low	42.150 Å
R factor r_factor	0.1872
R_work r_work	0.1848
R_free r_free	0.2327

Crystal structure of Diels-Alderase CE11

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

4o5s__assembly_1__model_1

4o5s__assembly_1__model_1 | I(q)

4o5s__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 (2)

Entity 1 Entity 1 polymer

Polymer Polymer

Source Source

Entity 2 Entity 2 water

6. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

CATH v4.4 (2 domains)

7. Citations (1)

Crystal structure of Diels-Alderase CE11

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

4o5s__assembly_1__model_1

4o5s__assembly_1__model_1 | I(q)

4o5s__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 (2)

Entity 1 Entity 1 polymer

Polymer Polymer

Source Source

Entity 2 Entity 2 water

6. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

CATH v4.4 (2 domains)

7. Citations (1)