FAIRMol

OHD_MAC_54

Pose ID 11258 Compound 3587 Pose 415

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 OHD_MAC_54
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
34.7 kcal/mol
Protein clashes
3
Internal clashes
17
Native overlap
contact recall 0.75, Jaccard 0.38, H-bond role recall 0.00
Burial
83%
Hydrophobic fit
79%
Reason: 17 internal clashes
3 protein-contact clashes 17 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Good LE (-0.383 kcal/mol/HA) ✓ Good fit quality (FQ -3.76) ✓ Good H-bonds (5 bonds) ✓ Deep burial (83% SASA buried) ✓ Lipophilic contacts well-matched (79%) ✗ Very high strain energy (34.7 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (3) ✗ Many internal clashes (17)
Score
-12.239
kcal/mol
LE
-0.383
kcal/mol/HA
Fit Quality
-3.76
FQ (Leeson)
HAC
32
heavy atoms
MW
431
Da
LogP
3.08
cLogP
Final rank
1.7670
rank score
Inter norm
-0.737
normalised
Contacts
21
H-bonds 8
Strain ΔE
34.7 kcal/mol
SASA buried
83%
Lipo contact
79% BSA apolar/total
SASA unbound
727 Ų
Apolar buried
474 Ų

Interaction summary

HBD 3 HBA 2 HY 8 PI 3 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 5.

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.

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
Name5S9TContacts12
PoseOpen native poseHB0
IFP residues
ALA365 ARG228 ARG331 GLY229 LEU332 LEU334 MET333 PHE198 PHE230 SER364 THR374 VAL366
Current overlap9Native recall0.75
Jaccard0.38RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
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
415 1.7670119058638047 -0.73689 -12.2388 8 21 9 0.75 0.00 - no Current
342 3.388013794081811 -0.894293 -27.6817 15 24 0 0.00 0.00 - no Open
317 5.38852793546841 -0.822155 -10.1527 12 21 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 -12.239kcal/mol
Ligand efficiency (LE) -0.3825kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -3.761
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 32HA

Physicochemical properties
Molecular weight 431.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.08
Lipinski: ≤ 5
Rotatable bonds 11

Conformational strain (MMFF94s)
Strain energy (ΔE) 34.73kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 99.80kcal/mol
Minimised FF energy 65.07kcal/mol

SASA & burial

✓ computed
SASA (unbound) 727.1Ų
Total solvent-accessible surface area of free ligand
BSA total 602.4Ų
Buried surface area upon binding
BSA apolar 474.2Ų
Hydrophobic contacts buried
BSA polar 128.2Ų
Polar contacts buried
Fraction buried 82.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6588.2Ų
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 2058.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)