5wys

luciferase with inhibitor 3i

Method: X-RAY DIFFRACTION Dmax: 86.0 Å Quality: GOOD

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

Luciferin 4-monooxygenase

Photinus pyralis

UniProt P08659

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein monomer Monomer Protein × 1 PDB declaration: monomeric(1) Consistent with protein copy count Chain A; UniProt 1–550 Not recorded 7V6 5-[(3R)-3-(4-boranylphenyl)-3-oxidanyl-propyl]-2-oxidanyl-benzoic acid × 1 X-RAY DIFFRACTION X-ray crystallization conditions:EVAPORATION;pH 8;293 K;0.5 M Li2SO4, 15% PEG8000, 0.1 M Tris Resolution 3.00 Å R-free 0.270

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.

17 other PDB entries and 24 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name LUCI_PHOPY
Isoform
PDB entities 1
Chains and sequence ranges Author chain A; PDBConstruct 1–550; UniProt 1–550

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 5wys

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 5wys
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2. Structure Basics 2. Structure Basics

Entry ID entry_id5wys
Deposition date deposition_date2017-01-15
Structure title titleluciferase with inhibitor 3i
Keywords keywordsluciferase, inhibitor, OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex; OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR
Experimental Method methodX-RAY DIFFRACTION

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

Radius of gyration Rg (Guinier) rg_guinier25.69
Radius of gyration Rg (electron density) rg_electron24.66
Forward intensity I(0) i054174900.00
Molecular weight molecular_weight59901.0 kDa
Excluded volume excluded_volume76090 ų
Envelope volume envelope_volume90462 ų
Hydration-shell volume shell_volume30339 ų
Envelope diameter envelope_diameter89.9
Shell Rg shell_rg32.12
Envelope Rg envelope_rg24.73
Shape Rg shape_rg24.66
Total Rg total_rg25.53
Total atoms total_atoms4226
Residues n_residues539
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 dmax86.0
Rg (real space) rg_real25.62
Rg uncertainty (real space) rg_real_error0.59
I(0) (real space) i0_real5.4170e+07
I(0) uncertainty (real space) i0_real_error8.3460e+05
Rg (reciprocal space) rg_reciprocal25.64
I(0) (reciprocal space) i0_reciprocal54180000.0000
Solution quality estimate total_estimate0.8847
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks1
Primary peak position r_peak_primary84.6
Skewness Skewness skewness0.268
Kurtosis Kurtosis kurtosis-0.326
Angular range angular_range— – 0.3100 −1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha13300000.0000
Real-space data points n_real_points63
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.840; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.977

5. Crystallography and Experiment 5. Crystallography & Experiment

6. Entities and Polymers Entities & Polymers (2)

7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (1 domains)

Domain ID domain_idd5wysa_
Class classe — Multi-domain proteins (alpha and beta)
Fold Fold folde.23 — Acetyl-CoA synthetase-like
Superfamily Superfamily superfamilye.23.1 — Acetyl-CoA synthetase-like
Family Family familye.23.1.1 — Acetyl-CoA synthetase-like

CATH v4.4 (3 domains)

Domain ID domain_id5wysA01
Class class2 — Mainly Beta
Architecture architecture30 — Roll
Topology topology38 — Luciferase; domain 3
Homologous superfamily homologous superfamily10 — Luciferase; Domain 3
Domain ID domain_id5wysA02
Class class3 — Alpha Beta
Architecture architecture40 — 3-Layer(aba) Sandwich
Topology topology50 — Rossmann fold
Homologous superfamily homologous superfamily980
Domain ID domain_id5wysA03
Class class3 — Alpha Beta
Architecture architecture40 — 3-Layer(aba) Sandwich
Topology topology50 — Rossmann fold
Homologous superfamily homologous superfamily980

8. Citations (1)

9. Files and Curves (10)