FAIRMol

TC369

Pose ID 9850 Compound 551 Pose 364

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
T15
T. brucei TR (Dimer cleft site) T. brucei Dimer cleft site
Ligand TC369
PDB9IFF↗

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 mixed SASA done
Strain ΔE
22.2 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.54, Jaccard 0.44
Burial
57%
Hydrophobic fit
73%
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 (-0.675 kcal/mol/HA) ✓ Good fit quality (FQ -6.51) ✓ Strong H-bond network (7 bonds) ✓ Good burial (57% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ High strain energy (22.2 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-20.244
kcal/mol
LE
-0.675
kcal/mol/HA
Fit Quality
-6.51
FQ (Leeson)
HAC
30
heavy atoms
MW
428
Da
LogP
3.96
cLogP
Strain ΔE
22.2 kcal/mol
SASA buried
57%
Lipo contact
73% BSA apolar/total
SASA unbound
690 Ų
Apolar buried
287 Ų

Interaction summary

HB 7 HY 15 PI 0 CLASH 2
Final rank2.867Score-20.244
Inter norm-0.791Intra norm0.116
Top1000noExcludedno
Contacts10H-bonds7
Artifact reasongeometry warning; 13 clashes; 1 protein clash; moderate strain Δ 22.2
Residues
ALA244 ARG74 ASN245 ASP71 GLY214 GLY215 LYS211 MET70 PRO212 PRO213

Protein summary

489 residues
Protein targetT15Atoms7420
Residues489Chains1
Residue summaryVAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:204

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name9IFFContacts13
PoseOpen native poseHB0
IFP residues
ALA209 ARG74 ASN208 GLY214 GLY215 GLY85 LEU73 LYS211 MET70 PHE83 PRO212 PRO213 VAL88
Current overlap7Native recall0.54
Jaccard0.44RMSD-
HB strict0Strict recall-
HB same residue+role0HB role recall-
HB same residue0HB residue recall-

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
231 0.6014207356700648 -1.25321 -34.8174 5 16 0 0.00 - - no Open
279 0.8504988960722657 -0.894167 -21.6384 6 19 0 0.00 - - no Open
236 1.3083528962839743 -1.11776 -29.9104 4 16 0 0.00 - - no Open
240 1.6299506770483856 -1.36717 -33.9407 4 17 0 0.00 - - no Open
220 1.907698405551547 -0.951242 -21.9792 5 12 0 0.00 - - no Open
244 1.9490770946923228 -1.20293 -34.136 7 16 0 0.00 - - no Open
169 1.9707547428552354 -1.00186 -25.4722 8 19 0 0.00 - - no Open
180 2.5014619286579576 -1.01708 -28.624 12 21 0 0.00 - - no Open
264 2.7503390295192998 -0.880821 -21.3824 8 15 0 0.00 - - no Open
165 2.77418758404451 -0.994655 -25.2548 10 17 0 0.00 - - no Open
364 2.8667019787780563 -0.791058 -20.2445 7 10 7 0.54 - - no Current
197 2.867821243861192 -1.03605 -27.4804 4 17 0 0.00 - - no Open
309 3.2254665102249094 -0.900419 -26.4298 4 19 0 0.00 - - no Open
228 3.4221328759899046 -0.818918 -19.4455 6 13 0 0.00 - - no Open
190 3.711702843008295 -1.02661 -29.2265 10 20 0 0.00 - - no Open
336 3.838572716904155 -0.771486 -20.5454 6 13 0 0.00 - - no Open
372 4.383389719759655 -0.920685 -23.3789 10 11 7 0.54 - - no Open
258 4.612847442136598 -0.816328 -20.9905 6 18 0 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 -20.244kcal/mol
Ligand efficiency (LE) -0.6748kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.509
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) 22.23kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 79.81kcal/mol
Minimised FF energy 57.58kcal/mol

SASA & burial

✓ computed
SASA (unbound) 690.0Ų
Total solvent-accessible surface area of free ligand
BSA total 395.8Ų
Buried surface area upon binding
BSA apolar 287.4Ų
Hydrophobic contacts buried
BSA polar 108.4Ų
Polar contacts buried
Fraction buried 57.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 72.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3022.9Ų
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 4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1538.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)