8aao

Crystal structure of the PDZ tandem of syntenin in complex with compound 95

Method: X-RAY DIFFRACTION Dmax: 78.3 Å Quality: GOOD

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

Syntenin-1

Homo sapiens

UniProt O00560

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 homooligomer Homooligomer Protein × 2 PDB declaration: dimeric(2) Consistent with protein copy count Chain A; UniProt 113–273 Chain B; UniProt 113–273 Not recorded LN2 (2~{S})-2-[[(2~{S})-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)propanoyl]amino]propanoic acid × 2 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, HANGING DROP;293 K;100mM sodium acetate 200mM ammonium acetate 20% PEG 3350 Resolution 2.47 Å R-free 0.279

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.

64 other PDB entries and 186 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name SDCB1_HUMAN
Isoform
PDB entities 1
Chains and sequence ranges Author chain A; PDBConstruct 6–166; UniProt 113–273 Author chain B; PDBConstruct 6–166; UniProt 113–273

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 8aao

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 8aao
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2. Structure Basics 2. Structure Basics

Entry ID entry_id8aao
Deposition date deposition_date2022-07-01
Structure title titleCrystal structure of the PDZ tandem of syntenin in complex with compound 95
Keywords keywordssignaling protein cell adhesion PDZ domain syntenin syndecan drug design, SIGNALING PROTEIN; SIGNALING PROTEIN
Experimental Method methodX-RAY DIFFRACTION

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

Radius of gyration Rg (Guinier) rg_guinier22.84
Radius of gyration Rg (electron density) rg_electron21.94
Forward intensity I(0) i022740600.00
Molecular weight molecular_weight36273.0 kDa
Excluded volume excluded_volume45498 ų
Envelope volume envelope_volume55369 ų
Hydration-shell volume shell_volume21382 ų
Envelope diameter envelope_diameter76.9
Shell Rg shell_rg28.29
Envelope Rg envelope_rg22.17
Shape Rg shape_rg21.94
Total Rg total_rg22.79
Total atoms total_atoms2547
Residues n_residues325
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 dmax78.3
Rg (real space) rg_real22.80
Rg uncertainty (real space) rg_real_error0.53
I(0) (real space) i0_real2.2740e+07
I(0) uncertainty (real space) i0_real_error3.0540e+05
Rg (reciprocal space) rg_reciprocal22.81
I(0) (reciprocal space) i0_reciprocal22740000.0000
Solution quality estimate total_estimate0.8725
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary22.5
Skewness Skewness skewness0.282
Kurtosis Kurtosis kurtosis-0.402
Angular range angular_range— – 0.3500 −1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha14440000.0000
Real-space data points n_real_points67
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.803; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.972; Smooth: 0.957

5. Crystallography and Experiment 5. Crystallography & Experiment

6. Entities and Polymers Entities & Polymers (3)

7. Fold Classification (SCOP + CATH) 4 domains

CATH v4.4 (4 domains)

Domain ID domain_id8aaoA01
Class class2 — Mainly Beta
Architecture architecture30 — Roll
Topology topology42 — Pdz3 Domain
Homologous superfamily homologous superfamily10 — PDZ domain
Domain ID domain_id8aaoA02
Class class2 — Mainly Beta
Architecture architecture30 — Roll
Topology topology42 — Pdz3 Domain
Homologous superfamily homologous superfamily10 — PDZ domain
Domain ID domain_id8aaoB01
Class class2 — Mainly Beta
Architecture architecture30 — Roll
Topology topology42 — Pdz3 Domain
Homologous superfamily homologous superfamily10 — PDZ domain
Domain ID domain_id8aaoB02
Class class2 — Mainly Beta
Architecture architecture30 — Roll
Topology topology42 — Pdz3 Domain
Homologous superfamily homologous superfamily10 — PDZ domain

8. Citations (1)

9. Files and Curves (10)