FAIRMol

TC287

Pose ID 11091 Compound 1186 Pose 248

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 TC287
PDB5S9T↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry medium Native mixed SASA done
Strain ΔE
16.1 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.33, Jaccard 0.17, H-bond role recall 0.00
Burial
79%
Hydrophobic fit
73%
Reason: no major geometry red flags detected
5 protein-contact clashes 5 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.439 kcal/mol/HA) ✓ Good fit quality (FQ -11.25) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (79% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ Moderate strain (16.1 kcal/mol) ✗ Geometry warnings
Score
-24.462
kcal/mol
LE
-1.439
kcal/mol/HA
Fit Quality
-11.25
FQ (Leeson)
HAC
17
heavy atoms
MW
235
Da
LogP
-0.33
cLogP
Strain ΔE
16.1 kcal/mol
SASA buried
79%
Lipo contact
73% BSA apolar/total
SASA unbound
430 Ų
Apolar buried
247 Ų

Interaction summary

HB 9 HY 8 PI 0 CLASH 5
Final rank3.608Score-24.462
Inter norm-1.322Intra norm-0.119
Top1000noExcludedno
Contacts15H-bonds9
Artifact reasongeometry warning; 4 clashes; 3 protein clashes
Residues
ALA363 ARG361 CYS375 GLY229 GLY376 HIS359 HIS428 ILE378 LEU332 LEU377 SER364 THR360 THR374 VAL362 VAL381

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

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 overlap4Native recall0.33
Jaccard0.17RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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
223 -0.9754431735797291 -1.90731 -28.0856 6 14 0 0.00 0.00 - no Open
239 0.3591957852715024 -1.85909 -27.0217 5 10 0 0.00 0.00 - no Open
193 0.8776894841038055 -1.65348 -23.9391 9 15 0 0.00 0.00 - no Open
267 1.8122154727434479 -1.715 -26.7391 9 11 0 0.00 0.00 - no Open
199 3.3999241799255477 -1.85546 -29.6982 13 17 0 0.00 0.00 - no Open
270 3.545440099450609 -1.12148 -17.6237 6 9 0 0.00 0.00 - no Open
248 3.607817294976168 -1.32219 -24.4615 9 15 4 0.33 0.00 - no Current
355 4.0808226831180825 -1.49117 -23.0442 7 12 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 -24.462kcal/mol
Ligand efficiency (LE) -1.4389kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.252
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 17HA

Physicochemical properties
Molecular weight 235.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.33
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 16.14kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 8.37kcal/mol
Minimised FF energy -7.77kcal/mol

SASA & burial

✓ computed
SASA (unbound) 429.7Ų
Total solvent-accessible surface area of free ligand
BSA total 339.4Ų
Buried surface area upon binding
BSA apolar 247.2Ų
Hydrophobic contacts buried
BSA polar 92.2Ų
Polar contacts buried
Fraction buried 79.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 72.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6322.3Ų
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 2078.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)