FAIRMol

OSA_Lib_222

Pose ID 11025 Compound 4734 Pose 182

DB fairmolDocking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
T17
T. brucei TR (Doorstop site) T. brucei Doorstop site
Ligand OSA_Lib_222
PDB5S9T↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Likely artefact or unreliable pose
Binding strong Geometry high Native strong SASA done
Strain ΔE
26.1 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 0.57, H-bond role recall 0.00
Burial
80%
Hydrophobic fit
98%
Reason: no major geometry red flags detected
2 protein-contact clashes 43% of hydrophobic surface appears solvent-exposed (13/30 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.510 kcal/mol/HA) ✓ Good fit quality (FQ -5.14) ✓ Good H-bonds (3 bonds) ✓ Deep burial (80% SASA buried) ✓ Lipophilic contacts well-matched (98%) ✗ High strain energy (26.1 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (5) ✗ Many internal clashes (17)
Score
-17.854
kcal/mol
LE
-0.510
kcal/mol/HA
Fit Quality
-5.14
FQ (Leeson)
HAC
35
heavy atoms
MW
478
Da
LogP
1.38
cLogP
Final rank
2.1620
rank score
Inter norm
-0.635
normalised
Contacts
21
H-bonds 3
Strain ΔE
26.1 kcal/mol
SASA buried
80%
Lipo contact
98% BSA apolar/total
SASA unbound
789 Ų
Apolar buried
620 Ų

Interaction summary

HBD 2 HBA 1 HY 10 PI 2 CLASH 2

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.
Name5S9TContacts12
PoseOpen native poseHB0
IFP residues
ALA365 ARG228 ARG331 GLY229 LEU332 LEU334 MET333 PHE198 PHE230 SER364 THR374 VAL366
Current overlap12Native recall1.00
Jaccard0.57RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

1033 residues
Protein targetT17Atoms15160
Residues1033Chains2
Residue summaryVAL:1536; LEU:1387; LYS:1386; ILE:1064; GLU:900; THR:868; ARG:816; PHE:800; ALA:780; ASN:700; PRO:686; GLY:672; SER:616; TYR:588; ASP:528; MET:408

Receptor context

2 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 2 Excluded HETATM 0
Kept cofactors / ions
A:FAD501 B:FAD501

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
182 2.1619572372675018 -0.635379 -17.8542 3 21 12 1.00 0.00 - 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 -17.854kcal/mol
Ligand efficiency (LE) -0.5101kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.145
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 35HA

Physicochemical properties
Molecular weight 477.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.38
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 26.09kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 183.16kcal/mol
Minimised FF energy 157.07kcal/mol

SASA & burial

✓ computed
SASA (unbound) 789.4Ų
Total solvent-accessible surface area of free ligand
BSA total 635.0Ų
Buried surface area upon binding
BSA apolar 620.3Ų
Hydrophobic contacts buried
BSA polar 14.7Ų
Polar contacts buried
Fraction buried 80.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 97.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6771.9Ų
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 8063.1Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 2063.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)