Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T15

T. brucei TR (Dimer cleft site) T. brucei Dimer cleft site

Ligand TC55

PDB9IFF↗

3D complex viewer

Strict H-bonds Permissive H-bonds

Viewer legend

Protein receptor

Pocket residues

Cofactor context

Docked ligand

Overall assessment

Reject SASA cached

Promising but geometrically suspicious

Binding strong Geometry low Native strong SASA done

Strain ΔE

45.4 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.85, Jaccard 0.69

Burial

70%

Hydrophobic fit

80%

Reason: strain 45.4 kcal/mol

strain ΔE 45.4 kcal/mol 2 protein-contact clashes 46% of hydrophobic surface appears solvent-exposed (13/28 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

EcoTox / ADMET In-silico prediction only

Fish LC₅₀

Cat. 1 — Very toxic (≤1 mg/L)

Daphnia EC₅₀

Cat. 1 — Very toxic (≤1 mg/L)

Algae IC₅₀

Cat. 1 — Very toxic (≤1 mg/L)

Bioaccum.

B — Bioaccumulative (BCF>2000)

Persistent

Yes

ADMET alerts (in-silico)

hERG Low Ames Clear DILI Risk

Molecular report

Full metrics ↗

Reject Multiple quality flags — this pose should be deprioritised or discarded.

✓ Excellent LE (-0.696 kcal/mol/HA) ✓ Good fit quality (FQ -6.97) ✓ Good H-bonds (4 bonds) ✓ Deep burial (70% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ Extreme strain energy (45.4 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)

Score

-23.672

kcal/mol

-0.696

kcal/mol/HA

Fit Quality

-6.97

FQ (Leeson)

HAC

heavy atoms

485

LogP

5.81

cLogP

Final rank

4.3070

rank score

Inter norm

-0.692

normalised

Contacts

H-bonds 4

Strain ΔE

45.4 kcal/mol

SASA buried

70%

Lipo contact

80% BSA apolar/total

SASA unbound

778 Å²

Apolar buried

436 Å²

Interaction summary

HBA 4 HY 6 PI 1 CLASH 2

HBD/HBA · H-bonds (geometric)

HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.

PI · π–π interactions

Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

Native ligand reference

★ reference

Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.

Name	9IFF	Contacts	13
Pose	Open native pose	HB	0
IFP residues	ALA209 ARG74 ASN208 GLY214 GLY215 GLY85 LEU73 LYS211 MET70 PHE83 PRO212 PRO213 VAL88
Current overlap	11	Native recall	0.85
Jaccard	0.69	RMSD	-
HB strict	0	Strict recall	-
HB same residue+role	0	HB role recall	-
HB same residue	0	HB residue recall	-

Protein summary

489 residues

Protein target	T15	Atoms	7420
Residues	489	Chains	1
Residue summary	VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:204

All stored poses for this docking hit

Pose	Final rank	Inter norm	Score	HB	CT	CT overlap	CT recall	HB role rec.	RMSD	Excluded
342	4.307003674533797	-0.691654	-23.6717	4	14	11	0.85	-	-	no	Current

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.

✓ Metrics available

Scoring & efficiency

Docking score -23.672kcal/mol

Ligand efficiency (LE) -0.6962kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -6.966

LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe

Heavy atom count 34HA

Physicochemical properties

Molecular weight 484.7Da

Lipinski: ≤ 500 Da

LogP (cLogP) 5.81

Lipinski: ≤ 5

Rotatable bonds 3

Conformational strain (MMFF94s)

Strain energy (ΔE) 45.40kcal/mol

< 5 good · 5–10 marginal · > 10 problematic

Docked FF energy 79.06kcal/mol

Minimised FF energy 33.66kcal/mol

SASA & burial

✓ computed

SASA (unbound) 777.7Å²

Total solvent-accessible surface area of free ligand

BSA total 546.9Å²

Buried surface area upon binding

BSA apolar 436.1Å²

Hydrophobic contacts buried

BSA polar 110.8Å²

Polar contacts buried

Fraction buried 70.3%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 79.7%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -3121.5Å²

SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.

Receptor non-polar SASA 4005.2Å²

Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)

Complex non-polar SASA 1532.2Å²

Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)