PWWPAtlas
STRUCTURAL BIOLOGY & CHEMICAL EVIDENCEDataset v1.2 · Phase 6D · Comparative experimental recognition environments

Scientific evidence classification · Phase 6A preserved + Phase 6B additions

PWWP Compounds
& Bioactivity

Explore experimentally studied preparations separately from deposited research ligands, buffers, ions and unresolved chemical evidence. Every role is source- and target-context specific.

Explore studied compoundsStructural & Binding Landscape →
Different denominators · 26 October 2026
38studied preparation profiles · 26 baseline + 12 new
109profiles with PWWP research-ligand geometry
93source assay / association observations · 80 baseline + 13 new

Combined Phase 6A + Phase 6B denominators. These groups overlap; the 109 structurally source-tagged research ligands are unchanged. Deposited components and reagents are not automatically biochemical binders.

Assay, source & experimental-context filters

Assay filters must match the same observation. Concentration ranges require one endpoint and exact positive measurements; inequalities and qualitative findings remain searchable separately.

Reset filtersProtein-level observations are never copied to individual PWWP domains.

Phase 6B · source-reviewed additions (separate from the Phase 6A snapshot)

0 matching new observations · 0 preparations

Keep source-level IC50, Kd, and whole-protein DC50 separate; these records were not included in the original 80.

Filter all Phase 6B assay contexts
PreparationTarget scopeOriginal assayPrimary source
No Phase 6B additions match the selected observation-level filters. This does not erase existing Phase 6A observations.

Evidence classification · exact source records

1 matching profiles

1 matching assay / association observations. Counts here are profiles, not unique assay events or deposited ligand instances; views overlap.

Export assay CSVExport evidence JSON
PreparationTested target & constructMethod / endpointOriginal observationConditions & uncertaintySource & verification
Bis-TrisPREP:BIS-TRIS DNMT3A PWWP
Construct not curatedHomo sapiens		 Qualitative / associationNo pharmacological activity assignedstructural occupancy association No quantitative observation curated
Experimental context
Replicates
Not curated
Uncertainty definition
Not curated; do not assume SD or SEM
Temperature
—
Buffer
Crystallization reservoir contains 0.1 M Bis-Tris; not an affinity assay
Conditions
{}
Qualification
Pocket occupancy in high-concentration crystallization buffer is not evidence of potency.
 PMID:21720545 · 2011local_primary_full_text_XML; Tables 1-2, crystallization methods and ligand Results inspected
Original observation record
{
  "DMSO_percent": null,
  "abstract_reported_endpoint": null,
  "abstract_reported_method": null,
  "abstract_reported_units": null,
  "abstract_reported_value": null,
  "assay_construct_end": null,
  "assay_construct_start": null,
  "assay_record_id": "PWWP:ASSAY:0033",
  "assay_type": "No pharmacological activity assigned",
  "assay_value_transferred_to_modeled_stereoisomers": 0,
  "audit_decision": "resolve_missing_CCD_to_BTB; retain_buffer_role",
  "baseline_assay_record": 1,
  "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0033\", \"assay_type\": \"No pharmacological activity assigned\", \"ccd_id\": null, \"compound_name\": \"Bis-Tris\", \"conditions\": {}, \"domain\": \"PWWP\", \"evidence_location\": \"Results: Trimethylated lysine histone recognition; crystallization methods\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/\", \"gene\": \"DNMT3A\", \"interpretation\": \"Observed aromatic-cage occupancy by crystallization buffer. Do not classify as a validated pharmacological ligand.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"3LLR\", \"reference_id\": \"PMID:21720545\", \"role\": \"crystallization_buffer\", \"uncertainty\": null, \"units\": null, \"value\": null, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}",
  "buffer": "Crystallization reservoir contains 0.1 M Bis-Tris; not an affinity assay",
  "ccd_id": "BTB",
  "ccd_mapping_source": null,
  "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
  "chemical_identity_status": "exact_single_CCD_identity",
  "component_context": null,
  "compound_name": "Bis-Tris",
  "conditions": "{}",
  "crystallographic_component_ids": null,
  "domain": "PWWP",
  "domain_id": "UP:Q9Y6K1:PWWP1",
  "endpoint_label_status": null,
  "evidence_class": "structural_occupancy_association",
  "evidence_location": "Results: Trimethylated lysine histone recognition; crystallization methods",
  "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/",
  "gene": "DNMT3A",
  "interpretation": "Observed aromatic-cage occupancy by crystallization buffer. Do not classify as a validated pharmacological ligand.",
  "molecular_entity_type": "buffer_additive",
  "numeric_transcription_status": "not_a_quantitative_affinity_record",
  "numeric_value_inferred_from_structure": 0,
  "pH": 6.0,
  "pdb_id": "3LLR",
  "preparation_id": "PREP:BIS-TRIS",
  "protein_id": "UP:Q9Y6K1",
  "qualitative_result": null,
  "reference_id": "PMID:21720545",
  "remaining_uncertainty": "Pocket occupancy in high-concentration crystallization buffer is not evidence of potency.",
  "replicates": null,
  "role": "crystallization_buffer",
  "source_component_url": null,
  "source_id": "S07",
  "source_reported_uncertainty": null,
  "source_reported_units": null,
  "source_reported_value": null,
  "source_verification_scope": "local_primary_full_text_XML; Tables 1-2, crystallization methods and ligand Results inspected",
  "temperature_C": null,
  "uncertainty": null,
  "uncertainty_type": null,
  "uncertainty_uM": null,
  "unit_conversion": null,
  "units": null,
  "value": null,
  "value_operator": null,
  "value_uM": null,
  "verification_level": "primary_full_text_sections_verified"
}