FAIRMol

TC429

Pose ID 11107 Compound 4825 Pose 264

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 TC429
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
47.0 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.75, Jaccard 0.43, H-bond role recall 1.00
Burial
75%
Hydrophobic fit
90%
Reason: strain 47.0 kcal/mol
strain ΔE 47.0 kcal/mol 2 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.421 kcal/mol/HA) ✓ Good fit quality (FQ -4.55) ✓ Deep burial (75% SASA buried) ✓ Lipophilic contacts well-matched (90%) ✗ Extreme strain energy (47.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (23)
Score
-19.378
kcal/mol
LE
-0.421
kcal/mol/HA
Fit Quality
-4.55
FQ (Leeson)
HAC
46
heavy atoms
MW
619
Da
LogP
7.45
cLogP
Final rank
5.0872
rank score
Inter norm
-0.486
normalised
Contacts
18
H-bonds 2
Strain ΔE
47.0 kcal/mol
SASA buried
75%
Lipo contact
90% BSA apolar/total
SASA unbound
930 Ų
Apolar buried
632 Ų

Interaction summary

HBA 2 HY 8 PI 3 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 1.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

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 overlap9Native recall0.75
Jaccard0.43RMSD-
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
264 5.087172840282248 -0.486192 -19.3785 2 18 9 0.75 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 -19.378kcal/mol
Ligand efficiency (LE) -0.4213kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -4.547
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 46HA

Physicochemical properties
Molecular weight 618.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 7.45
Lipinski: ≤ 5
Rotatable bonds 10

Conformational strain (MMFF94s)
Strain energy (ΔE) 46.96kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 196.29kcal/mol
Minimised FF energy 149.33kcal/mol

SASA & burial

✓ computed
SASA (unbound) 930.5Ų
Total solvent-accessible surface area of free ligand
BSA total 701.9Ų
Buried surface area upon binding
BSA apolar 631.9Ų
Hydrophobic contacts buried
BSA polar 70.0Ų
Polar contacts buried
Fraction buried 75.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 90.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6838.5Ų
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 2073.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)