FAIRMol

OSA_Lib_314

Pose ID 10445 Compound 242 Pose 280

DB SELECTIONDocking 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
T16
T. brucei TR (Dimer interface (site 2)) T. brucei Dimer interface (site 2)
Ligand OSA_Lib_314
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
47.3 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.67, Jaccard 0.38
Burial
70%
Hydrophobic fit
98%
Reason: strain 47.3 kcal/mol
strain ΔE 47.3 kcal/mol 2 protein-contact clashes
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 -5.36) ✓ Deep burial (70% SASA buried) ✓ Lipophilic contacts well-matched (98%) ✗ Extreme strain energy (47.3 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (17)
Score
-21.316
kcal/mol
LE
-0.507
kcal/mol/HA
Fit Quality
-5.36
FQ (Leeson)
HAC
42
heavy atoms
MW
566
Da
LogP
4.81
cLogP
Strain ΔE
47.3 kcal/mol
SASA buried
70%
Lipo contact
98% BSA apolar/total
SASA unbound
893 Ų
Apolar buried
610 Ų

Interaction summary

HB 1 HY 24 PI 0 CLASH 2
Final rank3.150Score-21.316
Inter norm-0.544Intra norm0.036
Top1000noExcludedno
Contacts17H-bonds1
Artifact reasongeometry warning; 17 clashes; 1 protein clash; high strain Δ 47.2
Residues
ALA209 ALA90 ASN91 GLY214 GLY215 LEU73 LYS211 LYS89 LYS93 MET70 PRO187 PRO212 PRO213 SER86 TRP92 TYR210 VAL88

Protein summary

493 residues
Protein targetT16Atoms7551
Residues493Chains1
Residue summaryVAL: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

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name6RB5Contacts12
PoseOpen native poseHB0
IFP residues
ALA90 ARG74 GLY85 LEU73 LYS89 MET70 PHE83 PRO212 PRO213 SER86 SER87 VAL88
Current overlap8Native recall0.67
Jaccard0.38RMSD-
HB strict0Strict recall-
HB same residue+role0HB role recall-
HB same residue0HB residue recall-

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

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

HY · Hydrophobic contacts

CLASH · Clashes

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
257 1.6553924145745829 -0.627082 -24.5038 0 19 0 0.00 - - no Open
238 1.9525769335940681 -0.625621 -23.8436 0 20 0 0.00 - - no Open
280 3.1499533522296317 -0.543888 -21.3162 1 17 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 -21.316kcal/mol
Ligand efficiency (LE) -0.5075kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.364
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 42HA

Physicochemical properties
Molecular weight 565.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.81
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 47.26kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 155.57kcal/mol
Minimised FF energy 108.31kcal/mol

SASA & burial

✓ computed
SASA (unbound) 892.7Ų
Total solvent-accessible surface area of free ligand
BSA total 623.1Ų
Buried surface area upon binding
BSA apolar 610.3Ų
Hydrophobic contacts buried
BSA polar 12.8Ų
Polar contacts buried
Fraction buried 69.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 97.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3490.5Ų
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 4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1464.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)