FAIRMol

TC322

Pose ID 11096 Compound 2791 Pose 253

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 TC322
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
60.8 kcal/mol
Protein clashes
0
Internal clashes
10
Native overlap
contact recall 0.67, Jaccard 0.33, H-bond role recall 0.00
Burial
79%
Hydrophobic fit
84%
Reason: 10 internal clashes, strain 60.8 kcal/mol
strain ΔE 60.8 kcal/mol 10 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.699 kcal/mol/HA) ✓ Good fit quality (FQ -6.87) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (79% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ Extreme strain energy (60.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-22.359
kcal/mol
LE
-0.699
kcal/mol/HA
Fit Quality
-6.87
FQ (Leeson)
HAC
32
heavy atoms
MW
442
Da
LogP
2.39
cLogP
Strain ΔE
60.8 kcal/mol
SASA buried
79%
Lipo contact
84% BSA apolar/total
SASA unbound
779 Ų
Apolar buried
519 Ų

Interaction summary

HB 6 HY 23 PI 1 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 rank3.467Score-22.359
Inter norm-0.785Intra norm0.087
Top1000noExcludedno
Contacts20H-bonds6
Artifact reasongeometry warning; 10 clashes; 2 protein clashes; high strain Δ 58.4
Residues
ALA363 ARG228 ARG287 ARG331 ARG361 CYS375 FAD501 GLY197 GLY229 GLY286 GLY376 HIS359 ILE199 LEU332 LEU334 MET333 PHE198 PHE230 THR360 VAL362

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 overlap8Native recall0.67
Jaccard0.33RMSD-
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
226 0.8823715609603715 -1.03118 -25.8237 7 17 0 0.00 0.00 - no Open
253 3.4670400643345225 -0.785464 -22.3592 6 20 8 0.67 0.00 - no Current
247 4.462646891154314 -0.759554 -14.7614 8 15 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 -22.359kcal/mol
Ligand efficiency (LE) -0.6987kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.871
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 32HA

Physicochemical properties
Molecular weight 441.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.39
Lipinski: ≤ 5
Rotatable bonds 11

Conformational strain (MMFF94s)
Strain energy (ΔE) 60.77kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 143.27kcal/mol
Minimised FF energy 82.49kcal/mol

SASA & burial

✓ computed
SASA (unbound) 778.9Ų
Total solvent-accessible surface area of free ligand
BSA total 614.1Ų
Buried surface area upon binding
BSA apolar 519.0Ų
Hydrophobic contacts buried
BSA polar 95.1Ų
Polar contacts buried
Fraction buried 78.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6677.2Ų
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 2060.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)