| 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 inspectedOriginal 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"
} |
| Bis-TrisPREP:BIS-TRIS |
DNMT3B 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 inspectedOriginal 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:0034",
"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:0034\", \"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\": \"DNMT3B\", \"interpretation\": \"Observed aromatic-cage occupancy by crystallization buffer. Do not classify as a validated pharmacological ligand.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"3QKJ\", \"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:Q9UBC3: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": "DNMT3B",
"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": 6.5,
"pdb_id": "3QKJ",
"preparation_id": "PREP:BIS-TRIS",
"protein_id": "UP:Q9UBC3",
"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"
} |