SAXSdb — 4ay3

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

N5-CARBOXYAMINOIMIDAZOLE RIBONUCLEOTIDE MUTASE

BACILLUS ANTHRACIS

State in the Current Structure

Assembly	Physical composition	Protein state	Molecular copy count	Associated components	Data consistency
1	Protein homooligomer	Homooligomer	Protein 2	ACETATE ION × 3 water × 2	Consistent with protein count
2	Protein homooligomer	Homooligomer	Protein 2	ACETATE ION × 2 water × 2	Consistent with protein count
3	Protein homooligomer	Homooligomer	Protein 2	ACETATE ION × 2 water × 2	Consistent with protein count

Other States of the Same Protein in the Database

View Construct and Data Evidence

UniProt name	Q81ZH8_BACAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 21–181； UniProt 1–161 Author chain B； PDBConstruct 21–181； UniProt 1–161 Author chain C； PDBConstruct 21–181； UniProt 1–161 Author chain D； PDBConstruct 21–181； UniProt 1–161

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	4ay3
Deposition date deposition_date	2012-06-18
Structure title title	Crystal structure of Bacillus anthracis PurE
Keywords keywords	LYASE, ISOMERASE; LYASE
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.

4ay3__assembly_1__model_1

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

Download this curve (.dat)

4ay3__assembly_1__model_1 | I(q)

100 plotted points; both axes use logarithmic scales.

4ay3__assembly_1__model_1 | P(r) · Pending

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

Rg（Guinier）	20.24 Å
Rg (electron density)	18.96 Å
Total Rg	19.96 Å
Atom count	2384
Residues	320
Excluded volume	42746 Å³
Maximum q	0.500 Å⁻¹

Assembly	Model	Structure unit	Oligomeric description	Status	CRYSOL	Actions
1	1	`4ay3__assembly_1__model_1`	dimeric （2）	Success	4.1.3-1-20251215 (887e7ef)	View Download
2	1	`4ay3__assembly_2__model_1`	dimeric （2）	Success	4.1.3-1-20251215 (887e7ef)	View Download
3	1	`4ay3__assembly_3__model_1`	dimeric （2）	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	N5-CARBOXYAMINOIMIDAZOLE RIBONUCLEOTIDE MUTASE
Molecular weight formula_weight	19232.0 kDa
EC 编号 ec_number	4.1.1.21, 5.4.99.18
Source method src_method	man
Copy count entity_count	4

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B,C,D
Atom count atom_count	5253

MGSSHHHHHHSSGLVPRGSHMKSLVGVIMGSTSDWETMKYACDILDELNIPYEKKVVSAHRTPDYMFEYAETARERGLKVIIAGAGGAAHLPGMVAAKTNLPVIGVPVQSKALNGLDSLLSIVQMPGGVPVATVAIGKAGSTNAGLLAAQILGSFHDDIHDALELRREAIEKDVREGSELV

Source Source

Source organism organism	BACILLUS ANTHRACIS
NCBI taxonomy ID ncbi_taxonomy_id	1392
Host organism host_organism	ESCHERICHIA COLI

Entity 2 Entity 2 non-polymer

Description description	ACETATE ION
Molecular weight formula_weight	59.0 kDa
Source method src_method	syn
Copy count entity_count	5

Entity 3 Entity 3 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	492

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6. Fold Classification (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

Domain ID domain_id	d4ay3a_
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.23 — Flavodoxin-like
Superfamily Superfamily superfamily	c.23.8 — N5-CAIR mutase (phosphoribosylaminoimidazole carboxylase, PurE)
Family Family family	c.23.8.0 — automated matches

Domain ID domain_id	d4ay3b_
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.23 — Flavodoxin-like
Superfamily Superfamily superfamily	c.23.8 — N5-CAIR mutase (phosphoribosylaminoimidazole carboxylase, PurE)
Family Family family	c.23.8.0 — automated matches

Domain ID domain_id	d4ay3c_
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.23 — Flavodoxin-like
Superfamily Superfamily superfamily	c.23.8 — N5-CAIR mutase (phosphoribosylaminoimidazole carboxylase, PurE)
Family Family family	c.23.8.0 — automated matches

Domain ID domain_id	d4ay3d_
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.23 — Flavodoxin-like
Superfamily Superfamily superfamily	c.23.8 — N5-CAIR mutase (phosphoribosylaminoimidazole carboxylase, PurE)
Family Family family	c.23.8.0 — automated matches

CATH v4.4 (4 domains)

Domain ID domain_id	4ay3A00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	1970 —

Domain ID domain_id	4ay3B00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	1970 —

Domain ID domain_id	4ay3C00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	1970 —

Domain ID domain_id	4ay3D00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	1970 —

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Unit-cell length a length_a	86.876 Å
Unit-cell length b length_b	86.876 Å
Unit-cell length c length_c	131.370 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	120.00 °
Molecules per unit cell Z z_pdb	24

Space group space_group	P 31 2 1
Space-group number int_tables_number	152
Crystal system crystal_system	—

Resolution resolution	1.760 Å
Low-resolution limit resolution_low	49.530 Å
R factor r_factor	0.1530
R_work r_work	0.1517
R_free r_free	0.1779

Crystal structure of Bacillus anthracis PurE

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

N5-CARBOXYAMINOIMIDAZOLE RIBONUCLEOTIDE MUTASE

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

4ay3__assembly_1__model_1

4ay3__assembly_1__model_1 | I(q)

4ay3__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) 8 domains

SCOP 2.08 (4 domains)

CATH v4.4 (4 domains)

7. Citations (1)

Crystal structure of Bacillus anthracis PurE

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

N5-CARBOXYAMINOIMIDAZOLE RIBONUCLEOTIDE MUTASE

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

4ay3__assembly_1__model_1

4ay3__assembly_1__model_1 | I(q)

4ay3__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) 8 domains

SCOP 2.08 (4 domains)

CATH v4.4 (4 domains)

7. Citations (1)