FAIRMol

OSA_Lib_232

Pose ID 11031 Compound 4747 Pose 188

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_232
PDB5S9T↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
35.9 kcal/mol
Protein clashes
0
Internal clashes
18
Native overlap
contact recall 0.83, Jaccard 0.45, H-bond role recall 0.00
Burial
82%
Hydrophobic fit
97%
Reason: 18 internal clashes
18 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.583 kcal/mol/HA) ✓ Good fit quality (FQ -6.05) ✓ Good H-bonds (3 bonds) ✓ Deep burial (82% SASA buried) ✓ Lipophilic contacts well-matched (97%) ✗ Very high strain energy (35.9 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (18)
Score
-22.724
kcal/mol
LE
-0.583
kcal/mol/HA
Fit Quality
-6.05
FQ (Leeson)
HAC
39
heavy atoms
MW
532
Da
LogP
0.74
cLogP
Strain ΔE
35.9 kcal/mol
SASA buried
82%
Lipo contact
97% BSA apolar/total
SASA unbound
859 Ų
Apolar buried
686 Ų

Interaction summary

HB 3 HY 24 PI 2 CLASH 0

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

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes
No clash · clashes detected for this pose.
Final rank2.543Score-22.724
Inter norm-0.639Intra norm0.057
Top1000noExcludedno
Contacts20H-bonds3
Artifact reasongeometry warning; 18 clashes; 1 protein clash; high strain Δ 35.9
Residues
ALA365 ARG228 ARG287 ARG361 CYS375 GLY196 GLY197 GLY286 GLY376 LEU227 LEU332 LEU334 MET333 PHE198 PHE230 SER364 THR360 THR374 VAL362 VAL366

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 overlap10Native recall0.83
Jaccard0.45RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue1HB residue recall1.00

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
188 2.5430129608000893 -0.639314 -22.7242 3 20 10 0.83 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 -22.724kcal/mol
Ligand efficiency (LE) -0.5827kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.047
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) 35.90kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 282.11kcal/mol
Minimised FF energy 246.21kcal/mol

SASA & burial

✓ computed
SASA (unbound) 859.1Ų
Total solvent-accessible surface area of free ligand
BSA total 706.4Ų
Buried surface area upon binding
BSA apolar 685.5Ų
Hydrophobic contacts buried
BSA polar 20.9Ų
Polar contacts buried
Fraction buried 82.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 97.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6855.3Ų
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 2046.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)