1bji

THE X-RAY STRUCTURE OF A COMPLEX OF TERN N9 INFLUENZA VIRUS NEURAMINIDASE COMPLEXED WITH THE GLAXO 6-CARBOXAMIDE SIALIC ACID ANALOGUE GR217029

Method: X-RAY DIFFRACTION Dmax: 77.3 Å Quality: GOOD

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

NEURAMINIDASE

OrganismNot specified

UniProt P03472

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 Homooligomer Protein × 4 其他Polymer 4 PDB declaration: tetrameric(4) Consistent with protein copy count Chain A; UniProt 83–470 Fragment:RESIDUES 82 - 468 ;alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose ; × 4 MAN alpha-D-mannopyranose × 4 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 8 CA CALCIUM ION × 4 DPC 5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-PROPYL-CARBAMOYL)-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID × 4 X-RAY DIFFRACTION X-ray crystallization conditions:pH 7;1.9M PHOSPHATE(PH 5.9) THE GLAXO 6-CARBOXAMIDE COMPOUND GR217029 WAS SOAKED IN TERN N9 NEURAMININDASE CRYSTALS AT 5 MM FOR 24HR. THIS EXPERIMENT WAS CARRIED OUT TO DETERMINE THE BINDING MODE OF THE 6-CARBOXAMIDE HYDROPHOBIC GROUP. A NEW HYDROPHOBIC POCKET WAS DISCOVERED EARLIER WITH A METHYL, ETHYL GROUP ATTACHED TO THE AMIDE OF TH3E SIX-CARBOXAMIDE. THIS COMPOUND HAS A MUCH LARGER HYDROPHOBIC GROUP ATTACHED., pH 7.0 Resolution 2.00 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.

47 other PDB entries and 52 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name NRAM_IATRA
Isoform
PDB entities 1
Chains and sequence ranges Author chain A; PDBConstruct 1–388; UniProt 83–470

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 1bji

P(r) Distance Distribution P(r) Distribution

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

Entry ID entry_id1bji
Deposition date deposition_date1997-12-03
Structure title titleTHE X-RAY STRUCTURE OF A COMPLEX OF TERN N9 INFLUENZA VIRUS NEURAMINIDASE COMPLEXED WITH THE GLAXO 6-CARBOXAMIDE SIALIC ACID ANALOGUE GR217029
Keywords keywords;NEURAMINIDASE, INFLUENZA PROTEIN, INHIBITOR COMPLEX, 6-CARBOXAMIDE DERIVATIVE, SIALIC ACID ANALOGUE, GLAXO GR217029, HYDROLASE, GLYCOPROTEIN ;; NEURAMINIDASE
Experimental Method methodX-RAY DIFFRACTION

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

Radius of gyration Rg (Guinier) rg_guinier21.24
Radius of gyration Rg (electron density) rg_electron20.41
Forward intensity I(0) i037807600.00
Molecular weight molecular_weight45736.0 kDa
Excluded volume excluded_volume56308 ų
Envelope volume envelope_volume64378 ų
Hydration-shell volume shell_volume25323 ų
Envelope diameter envelope_diameter78.8
Shell Rg shell_rg28.03
Envelope Rg envelope_rg21.32
Shape Rg shape_rg20.38
Total Rg total_rg21.35
Total atoms total_atoms3207
Residues n_residues388
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 dmax77.3
Rg (real space) rg_real21.15
Rg uncertainty (real space) rg_real_error0.46
I(0) (real space) i0_real3.7810e+07
I(0) uncertainty (real space) i0_real_error4.6550e+05
Rg (reciprocal space) rg_reciprocal21.16
I(0) (reciprocal space) i0_reciprocal37810000.0000
Solution quality estimate total_estimate0.8253
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary27.3
Skewness Skewness skewness0.315
Kurtosis Kurtosis kurtosis0.026
Angular range angular_range— – 0.3750 −1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha15000000.0000
Real-space data points n_real_points69
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.591; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.977; Smooth: 0.975

5. Crystallography and Experiment 5. Crystallography & Experiment

6. Entities and Polymers Entities & Polymers (7)

7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

Domain ID domain_idd1bjia_
Class classb — All beta proteins
Fold Fold foldb.68 — 6-bladed beta-propeller
Superfamily Superfamily superfamilyb.68.1 — Sialidases
Family Family familyb.68.1.1 — Sialidases (neuraminidases)

CATH v4.4 (1 domains)

Domain ID domain_id1bjiA00
Class class2 — Mainly Beta
Architecture architecture120 — 6 Propeller
Topology topology10 — Neuraminidase
Homologous superfamily homologous superfamily10

8. Citations (1)

9. Files and Curves (10)