FAIRMol

OSA_Lib_304

Pose ID 11041 Compound 238 Pose 198

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_304
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
Weak or marginal quality
Binding strong Geometry high Native strong SASA done
Strain ΔE
23.4 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.83, Jaccard 0.56, H-bond role recall 1.00
Burial
84%
Hydrophobic fit
98%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.744 kcal/mol/HA) ✓ Good fit quality (FQ -7.18) ✓ Deep burial (84% SASA buried) ✓ Lipophilic contacts well-matched (98%) ✗ High strain energy (23.4 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-22.328
kcal/mol
LE
-0.744
kcal/mol/HA
Fit Quality
-7.18
FQ (Leeson)
HAC
30
heavy atoms
MW
399
Da
LogP
3.42
cLogP
Strain ΔE
23.4 kcal/mol
SASA buried
84%
Lipo contact
98% BSA apolar/total
SASA unbound
614 Ų
Apolar buried
508 Ų

Interaction summary

HB 2 HY 24 PI 4 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 rank2.481Score-22.328
Inter norm-0.752Intra norm0.008
Top1000noExcludedno
Contacts16H-bonds2
Artifact reasongeometry warning; 15 clashes; 1 protein clash; moderate strain Δ 23.4
Residues
ALA284 ALA365 ARG228 ARG287 ARG331 GLY197 GLY286 ILE199 LEU227 LEU332 LEU334 MET333 PHE198 PHE230 SER364 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
Jaccard0.56RMSD-
HB strict1Strict recall1.00
HB same residue+role1HB role recall1.00
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
253 1.6309879120630435 -0.903383 -18.8402 1 20 0 0.00 0.00 - no Open
237 2.325037627962583 -0.918668 -20.1928 1 21 0 0.00 0.00 - no Open
198 2.481339541859737 -0.752119 -22.3285 2 16 10 0.83 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 -22.328kcal/mol
Ligand efficiency (LE) -0.7443kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.180
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 398.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.42
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 23.37kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 121.76kcal/mol
Minimised FF energy 98.39kcal/mol

SASA & burial

✓ computed
SASA (unbound) 614.5Ų
Total solvent-accessible surface area of free ligand
BSA total 516.5Ų
Buried surface area upon binding
BSA apolar 508.4Ų
Hydrophobic contacts buried
BSA polar 8.1Ų
Polar contacts buried
Fraction buried 84.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 98.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6622.0Ų
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 2047.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)