FAIRMol

TC369

Pose ID 11101 Compound 551 Pose 258

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 TC369
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
22.0 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.67, Jaccard 0.36, H-bond role recall 0.00
Burial
81%
Hydrophobic fit
82%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.700 kcal/mol/HA) ✓ Good fit quality (FQ -6.75) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (81% SASA buried) ✓ Lipophilic contacts well-matched (82%) ✗ High strain energy (22.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-20.991
kcal/mol
LE
-0.700
kcal/mol/HA
Fit Quality
-6.75
FQ (Leeson)
HAC
30
heavy atoms
MW
428
Da
LogP
3.96
cLogP
Strain ΔE
22.0 kcal/mol
SASA buried
81%
Lipo contact
82% BSA apolar/total
SASA unbound
700 Ų
Apolar buried
467 Ų

Interaction summary

HB 6 HY 22 PI 2 CLASH 2

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 rank4.613Score-20.991
Inter norm-0.816Intra norm0.116
Top1000noExcludedno
Contacts18H-bonds6
Artifact reasongeometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 22.0
Residues
ALA284 ALA365 ARG287 GLY195 GLY196 GLY197 GLY286 ILE199 ILE285 LEU332 LEU334 MET333 PHE198 PHE230 SER200 SER364 TYR221 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 overlap8Native recall0.67
Jaccard0.36RMSD-
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
231 0.6014207356700648 -1.25321 -34.8174 5 16 0 0.00 0.00 - no Open
279 0.8504988960722657 -0.894167 -21.6384 6 19 0 0.00 0.00 - no Open
236 1.3083528962839743 -1.11776 -29.9104 4 16 0 0.00 0.00 - no Open
240 1.6299506770483856 -1.36717 -33.9407 4 17 0 0.00 0.00 - no Open
220 1.907698405551547 -0.951242 -21.9792 5 12 0 0.00 0.00 - no Open
244 1.9490770946923228 -1.20293 -34.136 7 16 0 0.00 0.00 - no Open
169 1.9707547428552354 -1.00186 -25.4722 8 19 0 0.00 0.00 - no Open
180 2.5014619286579576 -1.01708 -28.624 12 21 0 0.00 0.00 - no Open
264 2.7503390295192998 -0.880821 -21.3824 8 15 0 0.00 0.00 - no Open
165 2.77418758404451 -0.994655 -25.2548 10 17 0 0.00 0.00 - no Open
364 2.8667019787780563 -0.791058 -20.2445 7 10 0 0.00 0.00 - no Open
197 2.867821243861192 -1.03605 -27.4804 4 17 0 0.00 0.00 - no Open
309 3.2254665102249094 -0.900419 -26.4298 4 19 0 0.00 0.00 - no Open
228 3.4221328759899046 -0.818918 -19.4455 6 13 0 0.00 0.00 - no Open
190 3.711702843008295 -1.02661 -29.2265 10 20 0 0.00 0.00 - no Open
336 3.838572716904155 -0.771486 -20.5454 6 13 0 0.00 0.00 - no Open
372 4.383389719759655 -0.920685 -23.3789 10 11 0 0.00 0.00 - no Open
258 4.612847442136598 -0.816328 -20.9905 6 18 8 0.67 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 -20.991kcal/mol
Ligand efficiency (LE) -0.6997kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.749
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 427.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.96
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 21.99kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 81.37kcal/mol
Minimised FF energy 59.38kcal/mol

SASA & burial

✓ computed
SASA (unbound) 699.7Ų
Total solvent-accessible surface area of free ligand
BSA total 568.5Ų
Buried surface area upon binding
BSA apolar 467.3Ų
Hydrophobic contacts buried
BSA polar 101.2Ų
Polar contacts buried
Fraction buried 81.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 82.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6589.7Ų
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 2042.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)