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 ulfkktlib_3872

PDB6RB5↗

3D complex viewer

Strict H-bonds Permissive H-bonds

Viewer legend

Protein receptor

Pocket residues

Cofactor context

Docked ligand

Overall assessment

Weak SASA cached

Weak or marginal quality

Binding strong Geometry medium Native strong SASA done

Strain ΔE

34.0 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.67, Jaccard 0.44

Burial

69%

Hydrophobic fit

88%

Reason: no major geometry red flags detected

1 protein-contact clashes

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.

Not B (BCF≤2000)

Persistent

ADMET alerts (in-silico)

hERG Medium Ames Clear DILI Risk

Molecular report

Full metrics ↗

Weak Marginal quality. Consider only alongside better-scoring alternatives.

✓ Excellent LE (-0.899 kcal/mol/HA) ✓ Good fit quality (FQ -8.93) ✓ Deep burial (69% SASA buried) ✓ Lipophilic contacts well-matched (88%) ✗ Very high strain energy (34.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)

Score

-29.684

kcal/mol

-0.899

kcal/mol/HA

Fit Quality

-8.93

FQ (Leeson)

HAC

heavy atoms

437

LogP

4.85

cLogP

Final rank

3.1752

rank score

Inter norm

-0.727

normalised

Contacts

H-bonds 4

Strain ΔE

34.0 kcal/mol

SASA buried

69%

Lipo contact

88% BSA apolar/total

SASA unbound

709 Å²

Apolar buried

432 Å²

Interaction summary

HBD 2 HY 10 PI 1 CLASH 1

HBD/HBA · H-bonds (geometric)

HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 2.

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: permissive.

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	8	Native recall	0.67
Jaccard	0.44	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
322	3.1752481600344207	-0.726731	-29.684	4	14	8	0.67	-	-	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 -29.684kcal/mol

Ligand efficiency (LE) -0.8995kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -8.925

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

Heavy atom count 33HA

Physicochemical properties

Molecular weight 436.5Da

Lipinski: ≤ 500 Da

LogP (cLogP) 4.85

Lipinski: ≤ 5

Rotatable bonds 6

Conformational strain (MMFF94s)

Strain energy (ΔE) 34.05kcal/mol

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

Docked FF energy 143.88kcal/mol

Minimised FF energy 109.83kcal/mol

SASA & burial

✓ computed

SASA (unbound) 708.6Å²

Total solvent-accessible surface area of free ligand

BSA total 490.0Å²

Buried surface area upon binding

BSA apolar 432.5Å²

Hydrophobic contacts buried

BSA polar 57.5Å²

Polar contacts buried

Fraction buried 69.1%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 88.3%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -3231.9Å²

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 1490.0Å²

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