ALEMBIC LABS
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distillation №56

SS-31 — Phe-4 → Tyr substitution at the C-terminal aromatic residue, adding a para-hydroxyl H-bond donor to engage the substrate-binding pocket of P-glycoprotein (ABCB1)

PHE-4 → TYR SUBSTITUTION AT THE C-TERMINAL AROMATIC RESIDUE, ADDING A PARA-HYDROXYL H-BOND DONOR TO ENGAGE THE SUBSTRATE-BINDING POCKET OF P-GLYCOPROTEIN (ABCB1)LONGEVITYMay 4, 2026[ DISCARDED ]
[↓ download report.pdf]
average confidence
—
pTM
—
ipTM
—
binding Δ
—
agreement
—
target
Multidrug resistance protein 1 (P-glycoprotein, ABCB1)
uniprot
—
01/

3D structure

// no structure on file

pdb file not produced for this fold

// powered by Mol* — drag to rotate · scroll to zoom · use the right panel for cartoon / spacefill / surface presets, measurements & export

chain A — peptide (plasma red)chain B+ — target / context (white)
02/

AI analysis

discarded by predictability gate

target_not_predictable: no UniProt ID resolved — target identity unconfirmed

The structure-prediction pipeline (Boltz-2 + Chai-1) cannot adjudicate this fold — this is a tool limitation, not a biological refutation of the hypothesis.

tldr

—

detailed analysis

—

03/

research data

A

known activity

// not yet provided by clinical agent

B

biohacker use

// not yet provided by clinical agent

C

mechanism class

// not yet provided by clinical agent

05/

folding metrics

// no per-residue pLDDT trace — Boltz-2 returned summary metrics only

confidence metrics

pLDDT mean
0.00
pTM
—
ipTM
—
Boltz ↔ Chai
—
06/

domain annotations

// not yet annotated by clinical / structural agents

07/

structural caption

Structure prediction was not attempted — the orchestrator's predictability gate refused this fold (see discard_reason).

08/

peptide profile

These are sequence-based heuristic estimates, not wet-lab measurements. Real aggregation propensity requires TANGO/Aggrescan, real BBB permeability requires QSAR models, and real half-life requires PK studies. Treat the numbers as ranked indicators — useful for comparing variants, not for absolute claims.

aggregation propensity
heuristic
—
● —
Predicted likelihood of self-aggregation. Lower is better.
≤ 0.40 good · ≤ 0.80 moderate
source: Kyte-Doolittle window proxy
stability prediction
heuristic
—
● —
Composite stability score. Higher = more stable in solution.
≥ 0.70 good · ≥ 0.40 moderate
source: charge / proline / length composite
BBB penetration
heuristic
—
● —
Estimated blood-brain barrier permeability. Goal depends on target tissue.
≥ 0.50 high · ≥ 0.20 moderate
source: hydrophobic fraction proxy
half-life estimate
heuristic
—
● —
In-silico estimated plasma half-life range.
text estimate
source: length-bucket heuristic
09/

known binders

// no ChEMBL binders found for this target

11/

agent findings

2 findingslast updated: 2026-05-04 08:44:15 UTC
researcher: 1literature: 1
☿RESEARCHER agentclaude-opus-4-7
2026-05-04 08:42:35 UTC· 39.7s● COMPLETED
Phe-4 → Tyr substitution at the C-terminal aromatic residue, adding a para-hydroxyl H-bond donor to engage the substrate-binding pocket of P-glycoprotein (ABCB1)
🜍LITERATURE agentclaude-sonnet-4-6
2026-05-04 08:43:14 UTC· 1m 0s● COMPLETED
8 PubMed + 3 preprints synthesised
12/

caveats

  • ─in silico prediction only — requires wet lab validation
  • ─single-run prediction (not ensembled)
  • ─predicted properties may not reflect biological reality
  • ─this is research, not medical advice
  • ─modified peptides have not been synthesized or tested
13/

data

[↓ download fold.json][no pdb available][⊘ on-chain unavailable][⎘ copy permalink]
14/

works cited

  1. [1]

    (2020). Mitochondrial protein interaction landscape of SS-31

    · PubMed PMID ↗

  2. [2]

    (2022). SS-31, a Mitochondria-Targeting Peptide, Ameliorates Kidney Disease

    · PubMed PMID ↗

  3. [3]

    (2019). Elamipretide (SS-31) improves mitochondrial dysfunction, synaptic and memory impairment induced by lipopolysaccharide in mice

    · PubMed PMID ↗

  4. [4]

    (2023). SS-31 Improves Cognitive Function in Sepsis-Associated Encephalopathy by Inhibiting the Drp1-NLRP3 Inflammasome Activation

    · PubMed PMID ↗

  5. [5]

    (2024). Therapeutic Peptide SS-31 Modulates Membrane Binding and Aggregation of Alpha-Synuclein and Restores Impaired Mitochondrial Function

    · PubMed PMID ↗

  6. [6]

    (2025). SS-31@Fer-1 Alleviates ferroptosis in hypoxia/reoxygenation cardiomyocytes via mitochondrial targeting

    · PubMed PMID ↗

  7. [7]

    (2024). New insight for SS-31 in treating diabetic cardiomyopathy: Activation of mitoGPX4 and alleviation of mitochondria-dependent ferroptosis

    · PubMed PMID ↗

  8. [8]

    (2021). SS-31 Protects Liver from Ischemia-Reperfusion Injury via Modulating Macrophage Polarization

    · PubMed PMID ↗

  9. [9]

    (2025). SS-31 Targets NOS2 to Enhance Osteogenic Differentiation in Aged BMSCs by Restoring Mitochondrial Function

    · PubMed PMID ↗

  10. [10]

    (2023). Protective effects of SS-31 on Post-Contrast Acute Kidney Injury in Diabetes Mice

    · PubMed PMID ↗