FAIRMol

OSA_Lib_183

Pose ID 13079 Compound 5295 Pose 200

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
T20
T. brucei TR (Z-site (fragment hotspot)) T. brucei Z-site (fragment hotspot)
Ligand OSA_Lib_183
PDB9IFH↗

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
24.9 kcal/mol
Protein clashes
0
Internal clashes
20
Native overlap
contact recall 0.88, Jaccard 0.64, H-bond role recall 0.00
Burial
53%
Hydrophobic fit
95%
Reason: 20 internal clashes
20 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.559 kcal/mol/HA) ✓ Good fit quality (FQ -5.72) ✓ Good H-bonds (3 bonds) ✓ Good burial (53% SASA buried) ✓ Lipophilic contacts well-matched (95%) ✗ High strain energy (24.9 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (20)
Score
-20.679
kcal/mol
LE
-0.559
kcal/mol/HA
Fit Quality
-5.72
FQ (Leeson)
HAC
37
heavy atoms
MW
503
Da
LogP
1.88
cLogP
Strain ΔE
24.9 kcal/mol
SASA buried
53%
Lipo contact
95% BSA apolar/total
SASA unbound
830 Ų
Apolar buried
420 Ų

Interaction summary

HB 3 HY 22 PI 1 CLASH 0

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.
Final rank4.169Score-20.679
Inter norm-0.582Intra norm0.023
Top1000noExcludedno
Contacts10H-bonds3
Artifact reasongeometry warning; 20 clashes; 2 protein clashes; moderate strain Δ 24.9
Residues
ASN402 GLU467 LEU399 LYS407 PHE396 PRO398 PRO462 SER394 THR397 THR463

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name9IFHContacts8
PoseOpen native poseHB0
IFP residues
ASN402 GLU467 LEU399 PHE396 PRO398 SER394 SER470 THR397
Current overlap7Native recall0.88
Jaccard0.64RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

492 residues
Protein targetT20Atoms7539
Residues492Chains1
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:221

Receptor context

1 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 1 Excluded HETATM 0
Kept cofactors / ions
A:FAD501

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
200 4.168814277381485 -0.582036 -20.6788 3 10 7 0.88 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 -20.679kcal/mol
Ligand efficiency (LE) -0.5589kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.722
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 37HA

Physicochemical properties
Molecular weight 502.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.88
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 24.87kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 179.86kcal/mol
Minimised FF energy 154.99kcal/mol

SASA & burial

✓ computed
SASA (unbound) 830.2Ų
Total solvent-accessible surface area of free ligand
BSA total 442.7Ų
Buried surface area upon binding
BSA apolar 420.2Ų
Hydrophobic contacts buried
BSA polar 22.4Ų
Polar contacts buried
Fraction buried 53.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 94.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3359.9Ų
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 4069.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1511.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)