4zpv

Structure of MERS-Coronavirus Spike Receptor-binding Domain (England1 Strain) in Complex with Vaccine-Elicited Murine Neutralizing Antibody D12 (Crystal Form 2)

Method: X-RAY DIFFRACTION Dmax: 148.0 Å Quality: GOOD

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

Spike glycoprotein

Human coronavirus EMC (isolate United Kingdom/H123990006/2012)

UniProt K9N5Q8

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 heterocomplex Heteromer Protein × 3 PDB declaration: trimeric(3) Consistent with protein copy count Chain R; UniProt 381–588 Fragment:UNP residues 381-588 D12 Fab Heavy chain × 1 D12 Fab light chain × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, HANGING DROP;pH 6.5;293 K;0.1 M sodium cacodylate pH 6.5, 80 mM magnesium acetate, 14.5 % PEG 8,000 Resolution 3.20 Å R-free 0.281
2 Protein heterocomplex Heteromer Protein × 3 PDB declaration: trimeric(3) Consistent with protein copy count Chain S; UniProt 381–588 Fragment:UNP residues 381-588 D12 Fab Heavy chain × 1 D12 Fab light chain × 1 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, HANGING DROP;pH 6.5;293 K;0.1 M sodium cacodylate pH 6.5, 80 mM magnesium acetate, 14.5 % PEG 8,000 Resolution 3.20 Å R-free 0.281

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.

12 other PDB entries and 20 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name SPIKE_CVEMC
Isoform
PDB entities 3
Chains and sequence ranges Author chain R; PDBConstruct 1–208; UniProt 381–588 Author chain S; PDBConstruct 1–208; UniProt 381–588

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 4zpv

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 4zpv
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2. Structure Basics 2. Structure Basics

Entry ID entry_id4zpv
Deposition date deposition_date2015-05-08
Structure title titleStructure of MERS-Coronavirus Spike Receptor-binding Domain (England1 Strain) in Complex with Vaccine-Elicited Murine Neutralizing Antibody D12 (Crystal Form 2)
Keywords keywordsVaccine, Immunogen, VIRAL PROTEIN-IMMUNE SYSTEM complex; VIRAL PROTEIN/IMMUNE SYSTEM
Experimental Method methodX-RAY DIFFRACTION

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

Radius of gyration Rg (Guinier) rg_guinier44.04
Radius of gyration Rg (electron density) rg_electron44.79
Forward intensity I(0) i0295769000.00
Molecular weight molecular_weight138620.0 kDa
Excluded volume excluded_volume172580 ų
Envelope volume envelope_volume241620 ų
Hydration-shell volume shell_volume49791 ų
Envelope diameter envelope_diameter156.1
Shell Rg shell_rg43.36
Envelope Rg envelope_rg44.58
Shape Rg shape_rg44.76
Total Rg total_rg44.80
Total atoms total_atoms9732
Residues n_residues1256
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 dmax148.0
Rg (real space) rg_real44.63
Rg uncertainty (real space) rg_real_error1.66
I(0) (real space) i0_real2.9580e+08
I(0) uncertainty (real space) i0_real_error6.2780e+06
Rg (reciprocal space) rg_reciprocal44.04
I(0) (reciprocal space) i0_reciprocal295600000.0000
Solution quality estimate total_estimate0.7717
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary37.0
Skewness Skewness skewness0.637
Kurtosis Kurtosis kurtosis-0.201
Angular range angular_range— – 0.1800 −1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha32880000.0000
Real-space data points n_real_points37
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.746; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.727; Smooth: 0.064

5. Crystallography and Experiment 5. Crystallography & Experiment

6. Entities and Polymers Entities & Polymers (4)

7. Fold Classification (SCOP + CATH) 12 domains

CATH v4.4 (12 domains)

Domain ID domain_id4zpvA01
Class class2 — Mainly Beta
Architecture architecture60 — Sandwich
Topology topology40 — Immunoglobulin-like
Homologous superfamily homologous superfamily10 — Immunoglobulins
Domain ID domain_id4zpvA02
Class class2 — Mainly Beta
Architecture architecture60 — Sandwich
Topology topology40 — Immunoglobulin-like
Homologous superfamily homologous superfamily10 — Immunoglobulins
Domain ID domain_id4zpvB01
Class class2 — Mainly Beta
Architecture architecture60 — Sandwich
Topology topology40 — Immunoglobulin-like
Homologous superfamily homologous superfamily10 — Immunoglobulins
Domain ID domain_id4zpvB02
Class class2 — Mainly Beta
Architecture architecture60 — Sandwich
Topology topology40 — Immunoglobulin-like
Homologous superfamily homologous superfamily10 — Immunoglobulins
Domain ID domain_id4zpvH01
Class class2 — Mainly Beta
Architecture architecture60 — Sandwich
Topology topology40 — Immunoglobulin-like
Homologous superfamily homologous superfamily10 — Immunoglobulins
Domain ID domain_id4zpvH02
Class class2 — Mainly Beta
Architecture architecture60 — Sandwich
Topology topology40 — Immunoglobulin-like
Homologous superfamily homologous superfamily10 — Immunoglobulins
Domain ID domain_id4zpvL01
Class class2 — Mainly Beta
Architecture architecture60 — Sandwich
Topology topology40 — Immunoglobulin-like
Homologous superfamily homologous superfamily10 — Immunoglobulins
Domain ID domain_id4zpvL02
Class class2 — Mainly Beta
Architecture architecture60 — Sandwich
Topology topology40 — Immunoglobulin-like
Homologous superfamily homologous superfamily10 — Immunoglobulins
Domain ID domain_id4zpvR01
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology70 — Alpha-Beta Plaits
Homologous superfamily homologous superfamily1840 — Spike protein, C-terminal core receptor binding subdomain
Domain ID domain_id4zpvR02
Class class2 — Mainly Beta
Architecture architecture20 — Single Sheet
Topology topology210 — ubp-family deubiquitinating enzyme fold
Homologous superfamily homologous superfamily30
Domain ID domain_id4zpvS01
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology70 — Alpha-Beta Plaits
Homologous superfamily homologous superfamily1840 — Spike protein, C-terminal core receptor binding subdomain
Domain ID domain_id4zpvS02
Class class2 — Mainly Beta
Architecture architecture20 — Single Sheet
Topology topology210 — ubp-family deubiquitinating enzyme fold
Homologous superfamily homologous superfamily30

8. Citations (1)

9. Files and Curves (10)