FAIRMol

OSA_Lib_225

Pose ID 11028 Compound 848 Pose 185

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
T17
T. brucei TR (Doorstop site) T. brucei Doorstop site
Ligand OSA_Lib_225
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
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
45.9 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 1.00, Jaccard 0.55, H-bond role recall 0.00
Burial
82%
Hydrophobic fit
99%
Reason: strain 45.9 kcal/mol
strain ΔE 45.9 kcal/mol 1 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.471 kcal/mol/HA) ✓ Good fit quality (FQ -4.85) ✓ Deep burial (82% SASA buried) ✓ Lipophilic contacts well-matched (99%) ✗ Extreme strain energy (45.9 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (2) ✗ Many internal clashes (16)
Score
-17.888
kcal/mol
LE
-0.471
kcal/mol/HA
Fit Quality
-4.85
FQ (Leeson)
HAC
38
heavy atoms
MW
519
Da
LogP
-0.21
cLogP
Strain ΔE
45.9 kcal/mol
SASA buried
82%
Lipo contact
99% BSA apolar/total
SASA unbound
839 Ų
Apolar buried
677 Ų

Interaction summary

HB 2 HY 24 PI 2 CLASH 1

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
Final rank1.534Score-17.888
Inter norm-0.625Intra norm0.154
Top1000noExcludedno
Contacts22H-bonds2
Artifact reasongeometry warning; 16 clashes; 2 protein contact clashes; high strain Δ 45.9
Residues
ALA365 ARG228 ARG287 ARG331 CYS375 GLY197 GLY229 GLY286 GLY376 HIS428 ILE199 ILE378 LEU227 LEU332 LEU334 MET333 PHE198 PHE230 SER364 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 overlap12Native recall1.00
Jaccard0.55RMSD-
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
162 1.3879731693678377 -0.637762 -21.6491 2 18 0 0.00 0.00 - no Open
185 1.5335857957511072 -0.624816 -17.8882 2 22 12 1.00 0.00 - no Current
215 1.8596303512830816 -0.705863 -25.4428 2 18 0 0.00 0.00 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -17.888kcal/mol
Ligand efficiency (LE) -0.4707kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -4.853
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 38HA

Physicochemical properties
Molecular weight 518.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.21
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 45.89kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 416.31kcal/mol
Minimised FF energy 370.42kcal/mol

SASA & burial

✓ computed
SASA (unbound) 838.5Ų
Total solvent-accessible surface area of free ligand
BSA total 684.4Ų
Buried surface area upon binding
BSA apolar 677.3Ų
Hydrophobic contacts buried
BSA polar 7.1Ų
Polar contacts buried
Fraction buried 81.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 99.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6853.8Ų
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 2040.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)