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.

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.

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

75 matching profiles

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

PreparationTested target & constructMethod / endpointOriginal observationConditions & uncertaintySource & verification
BPPPREP:BPP HDGFL2 PWWP1
1–93Variant: Y18SHomo sapiens
KdNMR chemical-shift perturbation Kddirect binding affinity = 0.29 ± 0.02 mM290 µM · exact unit conversion
Experimental context
Replicates
Not curated
Uncertainty definition
fitting error
Temperature
°C
Buffer
Not curated
Conditions
{'binding_model': '1:1 global fit of perturbed residues', 'buffer': 'HEPES-buffered saline; CSP subsection does not separately give HEPES/NaCl concentrations', 'ligand_protein_molar_ratio_range': [0, 6], 'pH': 7.4, 'protein_concentration_mM': 0.1, 'target_variant': 'Y18S'}
Qualification
Y18S mutant measurement; must not be pooled with wild-type affinity. Construct is the source HDGFRP2 PWWP expression fragment (1–93) carrying the stated mutation. Replicate number and titration-specific temperature are not independently specified.
PMID:39031937 · 2024Official publisher full HTML independently inspected: Methods, Results and Figures 1–4 captions; original Supplementary Figure S2 was not retrieved
Original observation record
{
  "assay_construct_end": 93,
  "assay_construct_start": 1,
  "assay_context": "purified_mutant_domain",
  "assay_organism": "Homo sapiens",
  "assay_record_id": "PWWP5:ASSAY:0028",
  "assay_type": "NMR chemical-shift perturbation Kd",
  "assay_value_transferred_to_modeled_stereoisomers": false,
  "ccd_id": null,
  "chemical_id": "INCHIKEY:LKKNQJJSEMQTHQ-UHFFFAOYSA-N",
  "compound_name": "BPP",
  "conditions": {
    "binding_model": "1:1 global fit of perturbed residues",
    "buffer": "HEPES-buffered saline; CSP subsection does not separately give HEPES/NaCl concentrations",
    "ligand_protein_molar_ratio_range": [
      0,
      6
    ],
    "pH": 7.4,
    "protein_concentration_mM": 0.1,
    "target_variant": "Y18S"
  },
  "domain": "PWWP1",
  "domain_id": "UP:Q7Z4V5:PWWP1",
  "endpoint": "Kd",
  "evidence_class": "direct_binding_affinity",
  "evidence_location": "Results; Figure 3D",
  "evidence_url": "https://febs.onlinelibrary.wiley.com/doi/full/10.1002/1873-3468.14981",
  "gene": "HDGFL2",
  "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.",
  "is_negative": false,
  "numeric_transcription_status": "source_preserved",
  "numeric_value_inferred_from_structure": false,
  "pH": 7.4,
  "pdb_id": null,
  "preparation_id": "PREP:BPP",
  "protein_id": "UP:Q7Z4V5",
  "publication_year": 2024,
  "reference_id": "PMID:39031937",
  "remaining_uncertainty": "Y18S mutant measurement; must not be pooled with wild-type affinity. Construct is the source HDGFRP2 PWWP expression fragment (1\u201393) carrying the stated mutation. Replicate number and titration-specific temperature are not independently specified.",
  "replicates": null,
  "retrieval_date": "2026-10-26",
  "role": "experimentally_studied_ligand",
  "source_id": "P5:S:WEI2024",
  "source_reported_uncertainty": "0.02",
  "source_reported_units": "mM",
  "source_reported_value": "0.29",
  "source_verification_scope": "Official publisher full HTML independently inspected: Methods, Results and Figures 1\u20134 captions; original Supplementary Figure S2 was not retrieved",
  "target_variant": "Y18S",
  "uncertainty": 0.02,
  "uncertainty_type": "fitting error",
  "uncertainty_uM": 20.0,
  "unit_conversion": "mM \u00d7 1000 = \u00b5M",
  "units": "mM",
  "value": 0.29,
  "value_operator": "=",
  "value_uM": 290.0,
  "verification_level": "primary_source_verified",
  "version": "phase5.chemical_curation.1.1.0"
}
BPPPREP:BPP HDGFL2 PWWP
1–93Homo sapiens
KdNMR chemical-shift perturbation Kddirect binding affinity = 7 ± 5 µM7 µM · exact unit conversion
Experimental context
Replicates
Not curated
Uncertainty definition
fitting_error
Temperature
—
Buffer
HEPES-buffered saline; exact buffer/salt concentrations not restated in CSP subsection
Conditions
{"fit_model": "1:1 binding; global fit with shared Kd", "ligand_to_protein_molar_ratio_range": [0, 6], "protein_concentration_uM": 100, "protein_construct": "HDGFL2 1–93"}
Qualification
Intermediate-exchange NMR fit has large fitting error; ITC cross-validation reported, exact separate ITC number not extracted.
PMID:39031937 · 2024primary_publisher_selected_indexed_Results_and_Methods_passages; Figure S2 not independently retrieved
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": 93,
  "assay_construct_start": 1,
  "assay_record_id": "PWWP:ASSAY:0011",
  "assay_type": "NMR chemical-shift perturbation Kd",
  "assay_value_transferred_to_modeled_stereoisomers": 0,
  "audit_decision": "retain_with_explicit_endpoint_and_identity",
  "baseline_assay_record": 1,
  "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0011\", \"assay_type\": \"NMR chemical-shift perturbation Kd\", \"ccd_id\": \"A1D73\", \"ccd_mapping_source\": \"Provenance/Literature/ligand_ccd_associations.json\", \"compound_name\": \"BPP\", \"conditions\": {}, \"domain\": \"PWWP\", \"evidence_location\": \"Results; Figure 1E\", \"evidence_url\": \"https://febs.onlinelibrary.wiley.com/doi/10.1002/1873-3468.14981\", \"gene\": \"HDGFL2\", \"interpretation\": \"Authors report intermediate-exchange limitations and additional ITC validation. This record preserves the NMR value and fitting error.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"8Z6C\", \"reference_id\": \"PMID:39031937\", \"role\": \"experimentally_studied_fragment_ligand\", \"uncertainty\": 5, \"units\": \"\u00b5M\", \"value\": 7, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}",
  "buffer": "HEPES-buffered saline; exact buffer/salt concentrations not restated in CSP subsection",
  "ccd_id": "A1D73",
  "ccd_mapping_source": "Provenance/Literature/ligand_ccd_associations.json",
  "chemical_id": "INCHIKEY:LKKNQJJSEMQTHQ-UHFFFAOYSA-N",
  "chemical_identity_status": "exact_single_CCD_identity",
  "component_context": null,
  "compound_name": "BPP",
  "conditions": "{\"fit_model\": \"1:1 binding; global fit with shared Kd\", \"ligand_to_protein_molar_ratio_range\": [0, 6], \"protein_concentration_uM\": 100, \"protein_construct\": \"HDGFL2 1\u201393\"}",
  "crystallographic_component_ids": null,
  "domain": "PWWP",
  "domain_id": "UP:Q7Z4V5:PWWP1",
  "endpoint_label_status": null,
  "evidence_class": "direct_binding_affinity",
  "evidence_location": "Results; Figure 1E",
  "evidence_url": "https://febs.onlinelibrary.wiley.com/doi/10.1002/1873-3468.14981",
  "gene": "HDGFL2",
  "interpretation": "Authors report intermediate-exchange limitations and additional ITC validation. This record preserves the NMR value and fitting error.",
  "molecular_entity_type": "small_molecule_preparation",
  "numeric_transcription_status": "matches_primary_report",
  "numeric_value_inferred_from_structure": 0,
  "pH": 7.4,
  "pdb_id": "8Z6C",
  "preparation_id": "PREP:BPP",
  "protein_id": "UP:Q7Z4V5",
  "qualitative_result": null,
  "reference_id": "PMID:39031937",
  "remaining_uncertainty": "Intermediate-exchange NMR fit has large fitting error; ITC cross-validation reported, exact separate ITC number not extracted.",
  "replicates": null,
  "role": "experimentally_studied_fragment_ligand",
  "source_component_url": null,
  "source_id": "S04",
  "source_reported_uncertainty": "5",
  "source_reported_units": "\u00b5M",
  "source_reported_value": "7",
  "source_verification_scope": "primary_publisher_selected_indexed_Results_and_Methods_passages; Figure S2 not independently retrieved",
  "temperature_C": null,
  "uncertainty": 5.0,
  "uncertainty_type": "fitting_error",
  "uncertainty_uM": 5.0,
  "unit_conversion": null,
  "units": "\u00b5M",
  "value": 7.0,
  "value_operator": "=",
  "value_uM": 7.0,
  "verification_level": "primary_full_text_sections_verified"
}
NbH10PREP:NbH10 HDGFL2 PWWP1
1–93Homo sapiens
KdSPR apparent Kddirect binding affinity = 81.2 ± 1.8 nM0.0812 µM · exact unit conversion
Experimental context
Replicates
3
Uncertainty definition
SD
Temperature
25 °C
Buffer
50 mM Tris-HCl, 150 mM NaCl, 0.05% Tween 20
Conditions
{"protein_construct": "HDGFL2 1–93", "replicates": 3, "uncertainty_type": "SD"}
Qualification
Apparent SPR affinity of a nanobody; not a small molecule or a solved nanobody–PWWP complex.
PMID:42194065 · 2026local_primary_full_text_XML_table_and_methods_verified
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": 93,
  "assay_construct_start": 1,
  "assay_record_id": "PWWP11:ASSAY:0009",
  "assay_type": "SPR apparent Kd",
  "assay_value_transferred_to_modeled_stereoisomers": 0,
  "audit_decision": null,
  "baseline_assay_record": 0,
  "baseline_original": null,
  "buffer": "50 mM Tris-HCl, 150 mM NaCl, 0.05% Tween 20",
  "ccd_id": null,
  "ccd_mapping_source": null,
  "chemical_id": null,
  "chemical_identity_status": "named_macromolecule_no_full_sequence_identity",
  "component_context": null,
  "compound_name": "NbH10",
  "conditions": "{\"protein_construct\": \"HDGFL2 1\u201393\", \"replicates\": 3, \"uncertainty_type\": \"SD\"}",
  "crystallographic_component_ids": null,
  "domain": "PWWP1",
  "domain_id": "UP:Q7Z4V5:PWWP1",
  "endpoint_label_status": null,
  "evidence_class": "direct_binding_affinity",
  "evidence_location": "Table 1 NbH10 column; SPR methods",
  "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC13204740/",
  "gene": "HDGFL2",
  "interpretation": "Apparent SPR affinity of a nanobody; not a small molecule or a solved nanobody\u2013PWWP complex.",
  "molecular_entity_type": "nanobody",
  "numeric_transcription_status": "matches_primary_table",
  "numeric_value_inferred_from_structure": null,
  "pH": 7.4,
  "pdb_id": null,
  "preparation_id": "PREP:NbH10",
  "protein_id": "UP:Q7Z4V5",
  "qualitative_result": null,
  "reference_id": "PMID:42194065",
  "remaining_uncertainty": null,
  "replicates": "3",
  "role": "macromolecular_binder",
  "source_component_url": null,
  "source_id": "S06",
  "source_reported_uncertainty": null,
  "source_reported_units": null,
  "source_reported_value": null,
  "source_verification_scope": "local_primary_full_text_XML_table_and_methods_verified",
  "temperature_C": 25,
  "uncertainty": 1.8,
  "uncertainty_type": "SD",
  "uncertainty_uM": 0.0018,
  "unit_conversion": null,
  "units": "nM",
  "value": 81.2,
  "value_operator": "=",
  "value_uM": 0.0812,
  "verification_level": null
}
vareniclinePREP:VARENICLINE HDGFL2 PWWP1
1–93Variant: Y18SHomo sapiens
KdNMR chemical-shift perturbation Kddirect binding affinity = 0.78 ± 0.05 mM780 µM · exact unit conversion
Experimental context
Replicates
Not curated
Uncertainty definition
fitting error
Temperature
°C
Buffer
Not curated
Conditions
{'binding_model': '1:1 global fit of perturbed residues', 'buffer': 'HEPES-buffered saline; CSP subsection does not separately give HEPES/NaCl concentrations', 'ligand_protein_molar_ratio_range': [0, 6], 'pH': 7.4, 'protein_concentration_mM': 0.1, 'target_variant': 'Y18S'}
Qualification
Y18S mutant measurement; must not be pooled with wild-type affinity. Construct is the source HDGFRP2 PWWP expression fragment (1–93) carrying the stated mutation. Replicate number and titration-specific temperature are not independently specified.
PMID:39031937 · 2024Official publisher full HTML independently inspected: Methods, Results and Figures 1–4 captions; original Supplementary Figure S2 was not retrieved
Original observation record
{
  "assay_construct_end": 93,
  "assay_construct_start": 1,
  "assay_context": "purified_mutant_domain",
  "assay_organism": "Homo sapiens",
  "assay_record_id": "PWWP5:ASSAY:0027",
  "assay_type": "NMR chemical-shift perturbation Kd",
  "assay_value_transferred_to_modeled_stereoisomers": false,
  "ccd_id": null,
  "chemical_id": "INCHIKEY:JQSHBVHOMNKWFT-DTORHVGOSA-N",
  "compound_name": "varenicline",
  "conditions": {
    "binding_model": "1:1 global fit of perturbed residues",
    "buffer": "HEPES-buffered saline; CSP subsection does not separately give HEPES/NaCl concentrations",
    "ligand_protein_molar_ratio_range": [
      0,
      6
    ],
    "pH": 7.4,
    "protein_concentration_mM": 0.1,
    "target_variant": "Y18S"
  },
  "domain": "PWWP1",
  "domain_id": "UP:Q7Z4V5:PWWP1",
  "endpoint": "Kd",
  "evidence_class": "direct_binding_affinity",
  "evidence_location": "Results; Figure 2E",
  "evidence_url": "https://febs.onlinelibrary.wiley.com/doi/full/10.1002/1873-3468.14981",
  "gene": "HDGFL2",
  "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.",
  "is_negative": false,
  "numeric_transcription_status": "source_preserved",
  "numeric_value_inferred_from_structure": false,
  "pH": 7.4,
  "pdb_id": null,
  "preparation_id": "PREP:VARENICLINE",
  "protein_id": "UP:Q7Z4V5",
  "publication_year": 2024,
  "reference_id": "PMID:39031937",
  "remaining_uncertainty": "Y18S mutant measurement; must not be pooled with wild-type affinity. Construct is the source HDGFRP2 PWWP expression fragment (1\u201393) carrying the stated mutation. Replicate number and titration-specific temperature are not independently specified.",
  "replicates": null,
  "retrieval_date": "2026-10-26",
  "role": "experimentally_studied_ligand",
  "source_id": "P5:S:WEI2024",
  "source_reported_uncertainty": "0.05",
  "source_reported_units": "mM",
  "source_reported_value": "0.78",
  "source_verification_scope": "Official publisher full HTML independently inspected: Methods, Results and Figures 1\u20134 captions; original Supplementary Figure S2 was not retrieved",
  "target_variant": "Y18S",
  "uncertainty": 0.05,
  "uncertainty_type": "fitting error",
  "uncertainty_uM": 50.0,
  "unit_conversion": "mM \u00d7 1000 = \u00b5M",
  "units": "mM",
  "value": 0.78,
  "value_operator": "=",
  "value_uM": 780.0,
  "verification_level": "primary_source_verified",
  "version": "phase5.chemical_curation.1.1.0"
}
vareniclinePREP:VARENICLINE HDGFL2 PWWP
1–93Homo sapiens
KdNMR chemical-shift perturbation Kddirect binding affinity = 250 ± 40 µM250 µM · exact unit conversion
Experimental context
Replicates
Not curated
Uncertainty definition
fitting_error
Temperature
—
Buffer
HEPES-buffered saline; exact buffer/salt concentrations not restated in CSP subsection
Conditions
{"fit_model": "1:1 binding; global fit with shared Kd", "ligand_to_protein_molar_ratio_range": [0, 6], "protein_concentration_uM": 100, "protein_construct": "HDGFL2 1–93"}
Qualification
Full assay buffer, temperature and incubation metadata not transcribed; null means uncurated, not absent.
PMID:39031937 · 2024primary_publisher_selected_indexed_Results_and_Methods_passages; Figure S2 not independently retrieved
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": 93,
  "assay_construct_start": 1,
  "assay_record_id": "PWWP:ASSAY:0010",
  "assay_type": "NMR chemical-shift perturbation Kd",
  "assay_value_transferred_to_modeled_stereoisomers": 0,
  "audit_decision": "retain_with_explicit_endpoint_and_identity",
  "baseline_assay_record": 1,
  "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0010\", \"assay_type\": \"NMR chemical-shift perturbation Kd\", \"ccd_id\": \"QMR\", \"ccd_mapping_source\": \"Provenance/Literature/ligand_ccd_associations.json\", \"compound_name\": \"varenicline\", \"conditions\": {}, \"domain\": \"PWWP\", \"evidence_location\": \"Results; Figure 1E\", \"evidence_url\": \"https://febs.onlinelibrary.wiley.com/doi/10.1002/1873-3468.14981\", \"gene\": \"HDGFL2\", \"interpretation\": \"Converted from 0.25 \u00b1 0.04 mM. Receptor pharmacology in other systems is not evidence of PWWP potency.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"8Z6O\", \"reference_id\": \"PMID:39031937\", \"role\": \"experimentally_studied_fragment_ligand\", \"uncertainty\": 40, \"units\": \"\u00b5M\", \"value\": 250, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}",
  "buffer": "HEPES-buffered saline; exact buffer/salt concentrations not restated in CSP subsection",
  "ccd_id": "QMR",
  "ccd_mapping_source": "Provenance/Literature/ligand_ccd_associations.json",
  "chemical_id": "INCHIKEY:JQSHBVHOMNKWFT-DTORHVGOSA-N",
  "chemical_identity_status": "exact_single_CCD_identity",
  "component_context": null,
  "compound_name": "varenicline",
  "conditions": "{\"fit_model\": \"1:1 binding; global fit with shared Kd\", \"ligand_to_protein_molar_ratio_range\": [0, 6], \"protein_concentration_uM\": 100, \"protein_construct\": \"HDGFL2 1\u201393\"}",
  "crystallographic_component_ids": null,
  "domain": "PWWP",
  "domain_id": "UP:Q7Z4V5:PWWP1",
  "endpoint_label_status": null,
  "evidence_class": "direct_binding_affinity",
  "evidence_location": "Results; Figure 1E",
  "evidence_url": "https://febs.onlinelibrary.wiley.com/doi/10.1002/1873-3468.14981",
  "gene": "HDGFL2",
  "interpretation": "Converted from 0.25 \u00b1 0.04 mM. Receptor pharmacology in other systems is not evidence of PWWP potency.",
  "molecular_entity_type": "small_molecule_preparation",
  "numeric_transcription_status": "matches_primary_report",
  "numeric_value_inferred_from_structure": 0,
  "pH": 7.4,
  "pdb_id": "8Z6O",
  "preparation_id": "PREP:VARENICLINE",
  "protein_id": "UP:Q7Z4V5",
  "qualitative_result": null,
  "reference_id": "PMID:39031937",
  "remaining_uncertainty": "Full assay buffer, temperature and incubation metadata not transcribed; null means uncurated, not absent.",
  "replicates": null,
  "role": "experimentally_studied_fragment_ligand",
  "source_component_url": null,
  "source_id": "S04",
  "source_reported_uncertainty": "0.04",
  "source_reported_units": "mM",
  "source_reported_value": "0.25",
  "source_verification_scope": "primary_publisher_selected_indexed_Results_and_Methods_passages; Figure S2 not independently retrieved",
  "temperature_C": null,
  "uncertainty": 40.0,
  "uncertainty_type": "fitting_error",
  "uncertainty_uM": 40.0,
  "unit_conversion": "0.25 mM \u00d7 1000 = 250 \u00b5M; 0.04 mM \u00d7 1000 = 40 \u00b5M",
  "units": "\u00b5M",
  "value": 250.0,
  "value_operator": "=",
  "value_uM": 250.0,
  "verification_level": "primary_full_text_sections_verified"
}
H4K20me3 peptide / trimethyllysine monomerPREP:H4K20me3_11mer HDGFL2 PWWP1
Construct not curatedHomo sapiens
Qualitative / associationFluorescence polarization bindingqualitative weak binding Very weak; too weak to fit reliably
Experimental context
Replicates
Not curated
Uncertainty definition
Not curated; do not assume SD or SEM
Temperature
—
Buffer
Not curated
Conditions
{"sequence": "AKRHRK(me3)VLRDN"}
Qualification
Solution binding cannot be quantified from this record; structural occupancy separately linked to 3QBY.
PMID:21720545 · 2011local_primary_full_text_XML_table_verified
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": "PWWP11:ASSAY:0010",
  "assay_type": "Fluorescence polarization binding",
  "assay_value_transferred_to_modeled_stereoisomers": 0,
  "audit_decision": null,
  "baseline_assay_record": 0,
  "baseline_original": null,
  "buffer": null,
  "ccd_id": null,
  "ccd_mapping_source": null,
  "chemical_id": null,
  "chemical_identity_status": "defined_modified_peptide_sequence_not_monomer_identity",
  "component_context": null,
  "compound_name": "H4K20me3 peptide / trimethyllysine monomer",
  "conditions": "{\"sequence\": \"AKRHRK(me3)VLRDN\"}",
  "crystallographic_component_ids": null,
  "domain": "PWWP1",
  "domain_id": "UP:Q7Z4V5:PWWP1",
  "endpoint_label_status": null,
  "evidence_class": "qualitative_weak_binding",
  "evidence_location": "Table 1 H4K20me3 / HDGF2 cell and footnote",
  "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/",
  "gene": "HDGFL2",
  "interpretation": "Solution binding cannot be quantified from this record; structural occupancy separately linked to 3QBY.",
  "molecular_entity_type": "modified_histone_peptide",
  "numeric_transcription_status": "null_preserved_for_unfittable_binding",
  "numeric_value_inferred_from_structure": null,
  "pH": null,
  "pdb_id": "3QBY",
  "preparation_id": "PREP:H4K20me3_11mer",
  "protein_id": "UP:Q7Z4V5",
  "qualitative_result": "Very weak; too weak to fit reliably",
  "reference_id": "PMID:21720545",
  "remaining_uncertainty": null,
  "replicates": null,
  "role": "histone_peptide_assay",
  "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_table_verified",
  "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": null
}
H4K20me3 peptide / trimethyllysine monomerPREP:H4K20me3_11mer HDGFL2 PWWP
Construct not curatedHomo sapiens
Qualitative / associationX-ray structural association; no 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
Not curated
Conditions
{}
Qualification
M3L has a polymer residue identity. 3QBY structural occupancy coexists with very weak unfittable solution affinity in Table 1.
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:0036",
  "assay_type": "X-ray structural association; no pharmacological activity assigned",
  "assay_value_transferred_to_modeled_stereoisomers": 0,
  "audit_decision": "separate_whole_peptide_preparation_from_M3L_monomer",
  "baseline_assay_record": 1,
  "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0036\", \"assay_type\": \"X-ray structural association; no pharmacological activity assigned\", \"ccd_id\": \"M3L\", \"component_context\": \"nonstandard_polymer_monomer\", \"compound_name\": \"H4K20me3 peptide / trimethyllysine monomer\", \"conditions\": {}, \"domain\": \"PWWP\", \"evidence_location\": \"Table 2; RCSB polymer entity 2\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/\", \"gene\": \"HDGFL2\", \"interpretation\": \"Chain H is an 11-residue H4K20me3 peptide AKRHR(M3L)VLRDN. M3L is a modified polymer monomer, not a free drug. The modeled subset must be distinguished from the full deposited peptide.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"3QBY\", \"reference_id\": \"PMID:21720545\", \"role\": \"histone methyllysine surrogate/partially resolved peptide\", \"source_component_url\": \"https://data.rcsb.org/rest/v1/core/polymer_entity/3QBY/2\", \"uncertainty\": null, \"units\": null, \"value\": null, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}",
  "buffer": null,
  "ccd_id": "M3L",
  "ccd_mapping_source": null,
  "chemical_id": null,
  "chemical_identity_status": "defined_modified_peptide_sequence_not_monomer_identity",
  "component_context": "nonstandard_polymer_monomer",
  "compound_name": "H4K20me3 peptide / trimethyllysine monomer",
  "conditions": "{}",
  "crystallographic_component_ids": null,
  "domain": "PWWP",
  "domain_id": "UP:Q7Z4V5:PWWP1",
  "endpoint_label_status": null,
  "evidence_class": "structural_occupancy_association",
  "evidence_location": "Table 2; RCSB polymer entity 2",
  "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/",
  "gene": "HDGFL2",
  "interpretation": "Chain H is an 11-residue H4K20me3 peptide AKRHR(M3L)VLRDN. M3L is a modified polymer monomer, not a free drug. The modeled subset must be distinguished from the full deposited peptide.",
  "molecular_entity_type": "modified_histone_peptide",
  "numeric_transcription_status": "not_a_quantitative_affinity_record",
  "numeric_value_inferred_from_structure": 0,
  "pH": null,
  "pdb_id": "3QBY",
  "preparation_id": "PREP:H4K20me3_11mer",
  "protein_id": "UP:Q7Z4V5",
  "qualitative_result": null,
  "reference_id": "PMID:21720545",
  "remaining_uncertainty": "M3L has a polymer residue identity. 3QBY structural occupancy coexists with very weak unfittable solution affinity in Table 1.",
  "replicates": null,
  "role": "histone methyllysine surrogate/partially resolved peptide",
  "source_component_url": "https://data.rcsb.org/rest/v1/core/polymer_entity/3QBY/2",
  "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"
}