FAIRMol

OHD_TC2_35

Pose ID 10939 Compound 3734 Pose 96

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 OHD_TC2_35
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
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
30.7 kcal/mol
Protein clashes
2
Internal clashes
12
Native overlap
contact recall 0.58, Jaccard 0.33, H-bond role recall 0.00
Burial
83%
Hydrophobic fit
88%
Reason: 12 internal clashes
2 protein-contact clashes 12 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.781 kcal/mol/HA) ✓ Good fit quality (FQ -7.53) ✓ Deep burial (83% SASA buried) ✓ Lipophilic contacts well-matched (88%) ✗ Very high strain energy (30.7 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (2) ✗ Many internal clashes (12)
Score
-23.428
kcal/mol
LE
-0.781
kcal/mol/HA
Fit Quality
-7.53
FQ (Leeson)
HAC
30
heavy atoms
MW
452
Da
LogP
-0.00
cLogP
Strain ΔE
30.7 kcal/mol
SASA buried
83%
Lipo contact
88% BSA apolar/total
SASA unbound
724 Ų
Apolar buried
529 Ų

Interaction summary

HB 2 HY 24 PI 2 CLASH 0
Final rank1.002Score-23.428
Inter norm-0.793Intra norm0.012
Top1000noExcludedno
Contacts16H-bonds2
Artifact reasongeometry warning; 12 clashes; 2 protein contact clashes; high strain Δ 30.7
Residues
ALA284 ARG287 ARG361 CYS375 GLY197 GLY376 ILE199 LEU332 LEU334 MET333 PHE198 PHE230 SER200 SER364 THR374 VAL362

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 overlap7Native recall0.58
Jaccard0.33RMSD-
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
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.

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
96 1.0018275658850255 -0.793266 -23.4285 2 16 7 0.58 0.00 - no Current
118 2.3256254866695896 -0.748369 -21.3992 2 18 0 0.00 0.00 - no Open
83 2.8078260448488805 -0.787138 -23.392 2 19 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 -23.428kcal/mol
Ligand efficiency (LE) -0.7810kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.533
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 452.0Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.00
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 30.68kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 174.13kcal/mol
Minimised FF energy 143.45kcal/mol

SASA & burial

✓ computed
SASA (unbound) 723.5Ų
Total solvent-accessible surface area of free ligand
BSA total 600.5Ų
Buried surface area upon binding
BSA apolar 529.3Ų
Hydrophobic contacts buried
BSA polar 71.2Ų
Polar contacts buried
Fraction buried 83.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 88.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6651.3Ų
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 2052.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)