1pto

THE STRUCTURE OF A PERTUSSIS TOXIN-SUGAR COMPLEX AS A MODEL FOR RECEPTOR BINDING

Method: X-RAY DIFFRACTION Dmax: 156.1 Å Quality: GOOD

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

PERTUSSIS TOXIN

OrganismNot specified

UniProt P04978

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Other combination Heteromer Protein × 6 其他Polymer 2 PDB declaration: hexameric(6) Consistent with protein copy count Chain B; UniProt 31–226 Not recorded PERTUSSIS TOXIN (SUBUNIT S1) × 1 PERTUSSIS TOXIN × 1 (P04979) PERTUSSIS TOXIN (SUBUNIT S4) × 2 (P04980) PERTUSSIS TOXIN (SUBUNIT S5) × 1 (P04981) N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed experimental conditions Resolution 3.50 Å
2 Other combination Heteromer Protein × 6 其他Polymer 1 PDB declaration: hexameric(6) Consistent with protein copy count Chain H; UniProt 29–226 Not recorded PERTUSSIS TOXIN (SUBUNIT S1) × 1 PERTUSSIS TOXIN × 1 (P04979) PERTUSSIS TOXIN (SUBUNIT S4) × 2 (P04980) PERTUSSIS TOXIN (SUBUNIT S5) × 1 (P04981) N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed experimental conditions Resolution 3.50 Å

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

3 other PDB entries and 5 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name TOX2_BORPE
Isoform
PDB entities 2, 6
Chains and sequence ranges Author chain B; PDBConstruct 1–196; UniProt 31–226 Author chain H; PDBConstruct 1–198; UniProt 29–226

PERTUSSIS TOXIN

OrganismNot specified

UniProt P04979

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Other combination Heteromer Protein × 6 其他Polymer 2 PDB declaration: hexameric(6) Consistent with protein copy count Chain C; UniProt 32–227 Not recorded PERTUSSIS TOXIN (SUBUNIT S1) × 1 PERTUSSIS TOXIN × 1 (P04978) PERTUSSIS TOXIN (SUBUNIT S4) × 2 (P04980) PERTUSSIS TOXIN (SUBUNIT S5) × 1 (P04981) N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed experimental conditions Resolution 3.50 Å
2 Other combination Heteromer Protein × 6 其他Polymer 1 PDB declaration: hexameric(6) Consistent with protein copy count Chain I; UniProt 32–227 Not recorded PERTUSSIS TOXIN (SUBUNIT S1) × 1 PERTUSSIS TOXIN (SUBUNIT S4) × 2 (P04980) PERTUSSIS TOXIN (SUBUNIT S5) × 1 (P04981) PERTUSSIS TOXIN (SUBUNIT S2) × 1 (P04978) N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed experimental conditions Resolution 3.50 Å

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

7 other PDB entries and 9 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name TOX3_BORPE
Isoform
PDB entities 3
Chains and sequence ranges Author chain C; PDBConstruct 1–196; UniProt 32–227 Author chain I; PDBConstruct 1–196; UniProt 32–227

PERTUSSIS TOXIN (SUBUNIT S4)

OrganismNot specified

UniProt P04980

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Other combination Heteromer Protein × 6 其他Polymer 2 PDB declaration: hexameric(6) Consistent with protein copy count Chain D; UniProt 43–152 Chain E; UniProt 43–152 Not recorded PERTUSSIS TOXIN (SUBUNIT S1) × 1 PERTUSSIS TOXIN × 1 (P04978) PERTUSSIS TOXIN × 1 (P04979) PERTUSSIS TOXIN (SUBUNIT S5) × 1 (P04981) N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed experimental conditions Resolution 3.50 Å
2 Other combination Heteromer Protein × 6 其他Polymer 1 PDB declaration: hexameric(6) Consistent with protein copy count Chain J; UniProt 43–152 Chain K; UniProt 43–152 Not recorded PERTUSSIS TOXIN (SUBUNIT S1) × 1 PERTUSSIS TOXIN × 1 (P04979) PERTUSSIS TOXIN (SUBUNIT S5) × 1 (P04981) PERTUSSIS TOXIN (SUBUNIT S2) × 1 (P04978) N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed experimental conditions Resolution 3.50 Å

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

No other PDB entry for the same UniProt protein was found.

View Construct and Data Evidence
UniProt name TOX4_BORPE
Isoform
PDB entities 4
Chains and sequence ranges Author chain D; PDBConstruct 1–110; UniProt 43–152 Author chain E; PDBConstruct 1–110; UniProt 43–152 Author chain J; PDBConstruct 1–110; UniProt 43–152 Author chain K; PDBConstruct 1–110; UniProt 43–152

PERTUSSIS TOXIN (SUBUNIT S5)

OrganismNot specified

UniProt P04981

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Other combination Heteromer Protein × 6 其他Polymer 2 PDB declaration: hexameric(6) Consistent with protein copy count Chain F; UniProt 36–133 Not recorded PERTUSSIS TOXIN (SUBUNIT S1) × 1 PERTUSSIS TOXIN × 1 (P04978) PERTUSSIS TOXIN × 1 (P04979) PERTUSSIS TOXIN (SUBUNIT S4) × 2 (P04980) N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed experimental conditions Resolution 3.50 Å
2 Other combination Heteromer Protein × 6 其他Polymer 1 PDB declaration: hexameric(6) Consistent with protein copy count Chain L; UniProt 36–133 Not recorded PERTUSSIS TOXIN (SUBUNIT S1) × 1 PERTUSSIS TOXIN × 1 (P04979) PERTUSSIS TOXIN (SUBUNIT S4) × 2 (P04980) PERTUSSIS TOXIN (SUBUNIT S2) × 1 (P04978) N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed experimental conditions Resolution 3.50 Å

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

7 other PDB entries and 9 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name TOX5_BORPE
Isoform
PDB entities 5
Chains and sequence ranges Author chain F; PDBConstruct 1–98; UniProt 36–133 Author chain L; PDBConstruct 1–98; UniProt 36–133

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.

SAXS scattering curve SAXS Profile

SAXS profile for 1pto

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 1pto
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2. Structure Basics 2. Structure Basics

Entry ID entry_id1pto
Deposition date deposition_date1994-03-22
Structure title titleTHE STRUCTURE OF A PERTUSSIS TOXIN-SUGAR COMPLEX AS A MODEL FOR RECEPTOR BINDING
Keywords keywordsTOXIN; TOXIN
Experimental Method methodX-RAY DIFFRACTION

3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier51.30
Radius of gyration Rg (electron density) rg_electron51.57
Forward intensity I(0) i0635285000.00
Molecular weight molecular_weight208260.0 kDa
Excluded volume excluded_volume259810 ų
Envelope volume envelope_volume339510 ų
Hydration-shell volume shell_volume57110 ų
Envelope diameter envelope_diameter172.8
Shell Rg shell_rg51.01
Envelope Rg envelope_rg50.95
Shape Rg shape_rg51.61
Total Rg total_rg51.40
Total atoms total_atoms14614
Residues n_residues1870
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 −1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3

4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax156.1
Rg (real space) rg_real51.64
Rg uncertainty (real space) rg_real_error1.46
I(0) (real space) i0_real6.3530e+08
I(0) uncertainty (real space) i0_real_error1.3520e+07
Rg (reciprocal space) rg_reciprocal50.99
I(0) (reciprocal space) i0_reciprocal634700000.0000
Solution quality estimate total_estimate0.7730
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary40.3
Skewness Skewness skewness0.407
Kurtosis Kurtosis kurtosis-0.825
Angular range angular_range— – 0.1550 −1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha55850000.0000
Real-space data points n_real_points32
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.764; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.753; Smooth: 0.001

5. Crystallography and Experiment 5. Crystallography & Experiment

6. Entities and Polymers Entities & Polymers (7)

7. Fold Classification (SCOP + CATH) 32 domains

SCOP 2.08 (16 domains)

Domain ID domain_idd1ptoa_
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.166 — ADP-ribosylation
Superfamily Superfamily superfamilyd.166.1 — ADP-ribosylation
Family Family familyd.166.1.1 — ADP-ribosylating toxins
Domain ID domain_idd1ptob1
Class classb — All beta proteins
Fold Fold foldb.40 — OB-fold
Superfamily Superfamily superfamilyb.40.2 — Bacterial enterotoxins
Family Family familyb.40.2.1 — Bacterial AB5 toxins, B-subunits
Domain ID domain_idd1ptob2
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.169 — C-type lectin-like
Superfamily Superfamily superfamilyd.169.1 — C-type lectin-like
Family Family familyd.169.1.2 — Aerolysin/Pertussis toxin (APT) domain
Domain ID domain_idd1ptoc1
Class classb — All beta proteins
Fold Fold foldb.40 — OB-fold
Superfamily Superfamily superfamilyb.40.2 — Bacterial enterotoxins
Family Family familyb.40.2.1 — Bacterial AB5 toxins, B-subunits
Domain ID domain_idd1ptoc2
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.169 — C-type lectin-like
Superfamily Superfamily superfamilyd.169.1 — C-type lectin-like
Family Family familyd.169.1.2 — Aerolysin/Pertussis toxin (APT) domain
Domain ID domain_idd1ptod_
Class classb — All beta proteins
Fold Fold foldb.40 — OB-fold
Superfamily Superfamily superfamilyb.40.2 — Bacterial enterotoxins
Family Family familyb.40.2.1 — Bacterial AB5 toxins, B-subunits
Domain ID domain_idd1ptoe_
Class classb — All beta proteins
Fold Fold foldb.40 — OB-fold
Superfamily Superfamily superfamilyb.40.2 — Bacterial enterotoxins
Family Family familyb.40.2.1 — Bacterial AB5 toxins, B-subunits
Domain ID domain_idd1ptof_
Class classb — All beta proteins
Fold Fold foldb.40 — OB-fold
Superfamily Superfamily superfamilyb.40.2 — Bacterial enterotoxins
Family Family familyb.40.2.1 — Bacterial AB5 toxins, B-subunits
Domain ID domain_idd1ptog_
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.166 — ADP-ribosylation
Superfamily Superfamily superfamilyd.166.1 — ADP-ribosylation
Family Family familyd.166.1.1 — ADP-ribosylating toxins
Domain ID domain_idd1ptoh1
Class classb — All beta proteins
Fold Fold foldb.40 — OB-fold
Superfamily Superfamily superfamilyb.40.2 — Bacterial enterotoxins
Family Family familyb.40.2.1 — Bacterial AB5 toxins, B-subunits
Domain ID domain_idd1ptoh2
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.169 — C-type lectin-like
Superfamily Superfamily superfamilyd.169.1 — C-type lectin-like
Family Family familyd.169.1.2 — Aerolysin/Pertussis toxin (APT) domain
Domain ID domain_idd1ptoi1
Class classb — All beta proteins
Fold Fold foldb.40 — OB-fold
Superfamily Superfamily superfamilyb.40.2 — Bacterial enterotoxins
Family Family familyb.40.2.1 — Bacterial AB5 toxins, B-subunits
Domain ID domain_idd1ptoi2
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.169 — C-type lectin-like
Superfamily Superfamily superfamilyd.169.1 — C-type lectin-like
Family Family familyd.169.1.2 — Aerolysin/Pertussis toxin (APT) domain
Domain ID domain_idd1ptoj_
Class classb — All beta proteins
Fold Fold foldb.40 — OB-fold
Superfamily Superfamily superfamilyb.40.2 — Bacterial enterotoxins
Family Family familyb.40.2.1 — Bacterial AB5 toxins, B-subunits
Domain ID domain_idd1ptok_
Class classb — All beta proteins
Fold Fold foldb.40 — OB-fold
Superfamily Superfamily superfamilyb.40.2 — Bacterial enterotoxins
Family Family familyb.40.2.1 — Bacterial AB5 toxins, B-subunits
Domain ID domain_idd1ptol_
Class classb — All beta proteins
Fold Fold foldb.40 — OB-fold
Superfamily Superfamily superfamilyb.40.2 — Bacterial enterotoxins
Family Family familyb.40.2.1 — Bacterial AB5 toxins, B-subunits

CATH v4.4 (16 domains)

Domain ID domain_id1ptoA00
Class class3 — Alpha Beta
Architecture architecture90 — Alpha-Beta Complex
Topology topology210 — Heat-Labile Enterotoxin; Chain A
Homologous superfamily homologous superfamily10 — Heat-Labile Enterotoxin, subunit A
Domain ID domain_id1ptoB01
Class class3 — Alpha Beta
Architecture architecture10 — Roll
Topology topology40 — Pertussis Toxin; Chain B, domain 1
Homologous superfamily homologous superfamily10 — Aerolysin/Pertussis toxin (APT), N-terminal domain
Domain ID domain_id1ptoB02
Class class2 — Mainly Beta
Architecture architecture40 — Beta Barrel
Topology topology50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
Homologous superfamily homologous superfamily110
Domain ID domain_id1ptoC01
Class class3 — Alpha Beta
Architecture architecture10 — Roll
Topology topology40 — Pertussis Toxin; Chain B, domain 1
Homologous superfamily homologous superfamily10 — Aerolysin/Pertussis toxin (APT), N-terminal domain
Domain ID domain_id1ptoC02
Class class2 — Mainly Beta
Architecture architecture40 — Beta Barrel
Topology topology50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
Homologous superfamily homologous superfamily110
Domain ID domain_id1ptoD00
Class class2 — Mainly Beta
Architecture architecture40 — Beta Barrel
Topology topology50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
Homologous superfamily homologous superfamily110
Domain ID domain_id1ptoE00
Class class2 — Mainly Beta
Architecture architecture40 — Beta Barrel
Topology topology50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
Homologous superfamily homologous superfamily110
Domain ID domain_id1ptoF00
Class class2 — Mainly Beta
Architecture architecture40 — Beta Barrel
Topology topology50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
Homologous superfamily homologous superfamily110
Domain ID domain_id1ptoG00
Class class3 — Alpha Beta
Architecture architecture90 — Alpha-Beta Complex
Topology topology210 — Heat-Labile Enterotoxin; Chain A
Homologous superfamily homologous superfamily10 — Heat-Labile Enterotoxin, subunit A
Domain ID domain_id1ptoH01
Class class3 — Alpha Beta
Architecture architecture10 — Roll
Topology topology40 — Pertussis Toxin; Chain B, domain 1
Homologous superfamily homologous superfamily10 — Aerolysin/Pertussis toxin (APT), N-terminal domain
Domain ID domain_id1ptoH02
Class class2 — Mainly Beta
Architecture architecture40 — Beta Barrel
Topology topology50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
Homologous superfamily homologous superfamily110
Domain ID domain_id1ptoI01
Class class3 — Alpha Beta
Architecture architecture10 — Roll
Topology topology40 — Pertussis Toxin; Chain B, domain 1
Homologous superfamily homologous superfamily10 — Aerolysin/Pertussis toxin (APT), N-terminal domain
Domain ID domain_id1ptoI02
Class class2 — Mainly Beta
Architecture architecture40 — Beta Barrel
Topology topology50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
Homologous superfamily homologous superfamily110
Domain ID domain_id1ptoJ00
Class class2 — Mainly Beta
Architecture architecture40 — Beta Barrel
Topology topology50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
Homologous superfamily homologous superfamily110
Domain ID domain_id1ptoK00
Class class2 — Mainly Beta
Architecture architecture40 — Beta Barrel
Topology topology50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
Homologous superfamily homologous superfamily110
Domain ID domain_id1ptoL00
Class class2 — Mainly Beta
Architecture architecture40 — Beta Barrel
Topology topology50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
Homologous superfamily homologous superfamily110

8. Citations (2)

9. Files and Curves (10)