6uoz

Discovery of fragment-inspired heterocyclic benzenesulfonmides as inhibitors of the WDR5-MYC interaction

Method: X-RAY DIFFRACTION Dmax: 83.8 Å Quality: GOOD

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

WD repeat domain 5

Homo sapiens

UniProt P61964

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 31–334 Chain B; UniProt 31–334 Not recorded QF1 5-bromo-3-chloro-N-[1-cyclopentyl-2-(methylsulfonyl)-1H-imidazol-4-yl]-2-hydroxybenzene-1-sulfonamide × 2 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, SITTING DROP;291 K;Bis-Tris, ammonium acetate, PEG 3350 Resolution 1.53 Å R-free 0.169

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.

198 other PDB entries and 294 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name WDR5_HUMAN
Isoform
PDB entities 1
Chains and sequence ranges Author chain A; PDBConstruct 1–304; UniProt 31–334 Author chain B; PDBConstruct 1–304; UniProt 31–334

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 6uoz

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 6uoz
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2. Structure Basics 2. Structure Basics

Entry ID entry_id6uoz
Deposition date deposition_date2019-10-16
Structure title titleDiscovery of fragment-inspired heterocyclic benzenesulfonmides as inhibitors of the WDR5-MYC interaction
Keywords keywordsWDR5, MYC, structure-based design, fragment screening, TRANSCRIPTION; TRANSCRIPTION
Experimental Method methodX-RAY DIFFRACTION

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

Radius of gyration Rg (Guinier) rg_guinier27.03
Radius of gyration Rg (electron density) rg_electron26.31
Forward intensity I(0) i071894700.00
Molecular weight molecular_weight66513.0 kDa
Excluded volume excluded_volume83086 ų
Envelope volume envelope_volume95525 ų
Hydration-shell volume shell_volume30398 ų
Envelope diameter envelope_diameter87.1
Shell Rg shell_rg33.51
Envelope Rg envelope_rg26.10
Shape Rg shape_rg26.30
Total Rg total_rg27.07
Total atoms total_atoms4674
Residues n_residues606
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 dmax83.8
Rg (real space) rg_real27.03
Rg uncertainty (real space) rg_real_error0.65
I(0) (real space) i0_real7.1890e+07
I(0) uncertainty (real space) i0_real_error9.8620e+05
Rg (reciprocal space) rg_reciprocal27.03
I(0) (reciprocal space) i0_reciprocal71890000.0000
Solution quality estimate total_estimate0.8235
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary29.8
Skewness Skewness skewness0.315
Kurtosis Kurtosis kurtosis-0.556
Angular range angular_range— – 0.2950 −1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha15120000.0000
Real-space data points n_real_points60
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.909; Stabil: 0.997; Sysdev: 1.000; Positv: 1.000; Valcen: 0.984; Smooth: 0.000

5. Crystallography and Experiment 5. Crystallography & Experiment

6. Entities and Polymers Entities & Polymers (3)

7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_idd6uoza_
Class classb — All beta proteins
Fold Fold foldb.69 — 7-bladed beta-propeller
Superfamily Superfamily superfamilyb.69.4 — WD40 repeat-like
Family Family familyb.69.4.0 — automated matches
Domain ID domain_idd6uozb_
Class classb — All beta proteins
Fold Fold foldb.69 — 7-bladed beta-propeller
Superfamily Superfamily superfamilyb.69.4 — WD40 repeat-like
Family Family familyb.69.4.0 — automated matches

CATH v4.4 (2 domains)

Domain ID domain_id6uozA00
Class class2 — Mainly Beta
Architecture architecture130 — 7 Propeller
Topology topology10 — Methylamine Dehydrogenase; Chain H
Homologous superfamily homologous superfamily10 — YVTN repeat-like/Quinoprotein amine dehydrogenase
Domain ID domain_id6uozB00
Class class2 — Mainly Beta
Architecture architecture130 — 7 Propeller
Topology topology10 — Methylamine Dehydrogenase; Chain H
Homologous superfamily homologous superfamily10 — YVTN repeat-like/Quinoprotein amine dehydrogenase

8. Citations (1)

9. Files and Curves (10)