Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T20

T. brucei TR (Z-site (fragment hotspot)) T. brucei Z-site (fragment hotspot)

Ligand ulfkktlib_253

PDB9IFH↗

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

47.8 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.88, Jaccard 0.54, H-bond role recall 1.00

Burial

52%

Hydrophobic fit

82%

Reason: strain 47.8 kcal/mol

strain ΔE 47.8 kcal/mol 4 protein-contact clashes 4 intramolecular clashes 48% of hydrophobic surface appears solvent-exposed (11/23 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

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 Medium Ames Clear DILI Low

Molecular report

Full metrics ↗

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

✓ Excellent LE (-0.557 kcal/mol/HA) ✓ Good fit quality (FQ -5.37) ✓ Good H-bonds (3 bonds) ✓ Good burial (52% SASA buried) ✓ Lipophilic contacts well-matched (82%) ✗ Extreme strain energy (47.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)

Score

-16.698

kcal/mol

-0.557

kcal/mol/HA

Fit Quality

-5.37

FQ (Leeson)

HAC

heavy atoms

403

LogP

2.21

cLogP

Final rank

4.0578

rank score

Inter norm

-0.635

normalised

Contacts

H-bonds 3

Strain ΔE

47.8 kcal/mol

SASA buried

52%

Lipo contact

82% BSA apolar/total

SASA unbound

693 Å²

Apolar buried

293 Å²

Interaction summary

HBD 1 HBA 2 HY 3 PI 1 CLASH 4

HBD/HBA · H-bonds (geometric)

HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.

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	9IFH	Contacts	8
Pose	Open native pose	HB	0
IFP residues	ASN402 GLU467 LEU399 PHE396 PRO398 SER394 SER470 THR397
Current overlap	7	Native recall	0.88
Jaccard	0.54	RMSD	-
HB strict	1	Strict recall	0.50
HB same residue+role	1	HB role recall	1.00
HB same residue	1	HB residue recall	1.00

Protein summary

492 residues

Protein target	T20	Atoms	7539
Residues	492	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: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
169	1.7363160287678998	-0.870736	-24.3502	2	17	0	0.00	0.00	-	no	Open
216	4.057771072777728	-0.63485	-16.6985	3	12	7	0.88	1.00	-	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 -16.698kcal/mol

Ligand efficiency (LE) -0.5566kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -5.369

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

Heavy atom count 30HA

Physicochemical properties

Molecular weight 403.5Da

Lipinski: ≤ 500 Da

LogP (cLogP) 2.21

Lipinski: ≤ 5

Rotatable bonds 6

Conformational strain (MMFF94s)

Strain energy (ΔE) 47.82kcal/mol

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

Docked FF energy 20.46kcal/mol

Minimised FF energy -27.36kcal/mol

SASA & burial

✓ computed

SASA (unbound) 693.3Å²

Total solvent-accessible surface area of free ligand

BSA total 358.2Å²

Buried surface area upon binding

BSA apolar 293.3Å²

Hydrophobic contacts buried

BSA polar 64.9Å²

Polar contacts buried

Fraction buried 51.7%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 81.9%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -3152.9Å²

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 4069.8Å²

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

Complex non-polar SASA 1516.1Å²

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