Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T16

T. brucei TR (Dimer interface (site 2)) T. brucei Dimer interface (site 2)

Ligand OSA_Lib_232

PDB6RB5↗

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

37.9 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.92, Jaccard 0.58

Burial

72%

Hydrophobic fit

96%

Reason: 6 internal clashes

6 protein-contact clashes 6 intramolecular clashes

EcoTox / ADMET In-silico prediction only

Fish LC₅₀

Not classified (>100 mg/L)

Daphnia EC₅₀

Not classified (>100 mg/L)

Algae IC₅₀

Not classified (>100 mg/L)

Bioaccum.

Not B (BCF≤2000)

Persistent

ADMET alerts (in-silico)

hERG Low Ames Clear DILI Low

Molecular report

Full metrics ↗

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

✓ Excellent LE (-0.507 kcal/mol/HA) ✓ Good fit quality (FQ -5.26) ✓ Deep burial (72% SASA buried) ✓ Lipophilic contacts well-matched (96%) ✗ Very high strain energy (37.9 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (8) ✗ Many internal clashes (20)

Score

-19.777

kcal/mol

-0.507

kcal/mol/HA

Fit Quality

-5.26

FQ (Leeson)

HAC

heavy atoms

532

LogP

0.74

cLogP

Final rank

2.8473

rank score

Inter norm

-0.596

normalised

Contacts

H-bonds 1

Strain ΔE

37.9 kcal/mol

SASA buried

72%

Lipo contact

96% BSA apolar/total

SASA unbound

844 Å²

Apolar buried

583 Å²

Interaction summary

HBA 1 HY 9 PI 0 CLASH 6

HBD/HBA · H-bonds (geometric)

HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 1.

PI · π–π interactions

No pi · π–π interactions detected for this pose.

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	6RB5	Contacts	12
Pose	Open native pose	HB	0
IFP residues	ALA90 ARG74 GLY85 LEU73 LYS89 MET70 PHE83 PRO212 PRO213 SER86 SER87 VAL88
Current overlap	11	Native recall	0.92
Jaccard	0.58	RMSD	-
HB strict	0	Strict recall	-
HB same residue+role	0	HB role recall	-
HB same residue	0	HB residue recall	-

Protein summary

493 residues

Protein target	T16	Atoms	7551
Residues	493	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:276; MET:221

Receptor context

1 kept / 0 excluded

Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.

Kept context 1 Excluded HETATM 0

Kept cofactors / ions

A:FAD501

All stored poses for this docking hit

Pose	Final rank	Inter norm	Score	HB	CT	CT overlap	CT recall	HB role rec.	RMSD	Excluded
249	2.847318728150142	-0.596456	-19.7774	1	18	11	0.92	-	-	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 -19.777kcal/mol

Ligand efficiency (LE) -0.5071kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -5.263

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

Heavy atom count 39HA

Physicochemical properties

Molecular weight 531.8Da

Lipinski: ≤ 500 Da

LogP (cLogP) 0.74

Lipinski: ≤ 5

Rotatable bonds 6

Conformational strain (MMFF94s)

Strain energy (ΔE) 37.94kcal/mol

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

Docked FF energy 284.31kcal/mol

Minimised FF energy 246.36kcal/mol

SASA & burial

✓ computed

SASA (unbound) 844.4Å²

Total solvent-accessible surface area of free ligand

BSA total 607.2Å²

Buried surface area upon binding

BSA apolar 582.9Å²

Hydrophobic contacts buried

BSA polar 24.3Å²

Polar contacts buried

Fraction buried 71.9%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 96.0%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -3437.3Å²

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 4076.6Å²

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

Complex non-polar SASA 1458.9Å²

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