FAIRMol

OSA_Lib_378

Pose ID 10458 Compound 4475 Pose 293

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
T16
T. brucei TR (Dimer interface (site 2)) T. brucei Dimer interface (site 2)
Ligand OSA_Lib_378
PDB6RB5↗

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 strong SASA done
Strain ΔE
25.4 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.67, Jaccard 0.50
Burial
73%
Hydrophobic fit
95%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.852 kcal/mol/HA) ✓ Good fit quality (FQ -8.22) ✓ Good H-bonds (3 bonds) ✓ Deep burial (73% SASA buried) ✓ Lipophilic contacts well-matched (95%) ✗ High strain energy (25.4 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-25.558
kcal/mol
LE
-0.852
kcal/mol/HA
Fit Quality
-8.22
FQ (Leeson)
HAC
30
heavy atoms
MW
409
Da
LogP
1.45
cLogP
Strain ΔE
25.4 kcal/mol
SASA buried
73%
Lipo contact
95% BSA apolar/total
SASA unbound
653 Ų
Apolar buried
455 Ų

Interaction summary

HB 3 HY 24 PI 0 CLASH 1
Final rank3.358Score-25.558
Inter norm-0.781Intra norm-0.071
Top1000noExcludedno
Contacts12H-bonds3
Artifact reasongeometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 25.4
Residues
ALA209 ALA90 GLY85 LEU73 LYS211 LYS89 MET70 PRO187 PRO212 PRO213 TYR210 VAL88

Protein summary

493 residues
Protein targetT16Atoms7551
Residues493Chains1
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:276; 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

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name6RB5Contacts12
PoseOpen native poseHB0
IFP residues
ALA90 ARG74 GLY85 LEU73 LYS89 MET70 PHE83 PRO212 PRO213 SER86 SER87 VAL88
Current overlap8Native recall0.67
Jaccard0.50RMSD-
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
293 3.358394155551145 -0.780713 -25.5585 3 12 8 0.67 - - no Current
298 4.104390979747763 -0.808638 -21.6588 3 13 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 -25.558kcal/mol
Ligand efficiency (LE) -0.8519kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.218
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 408.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.45
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 25.42kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 184.61kcal/mol
Minimised FF energy 159.19kcal/mol

SASA & burial

✓ computed
SASA (unbound) 653.1Ų
Total solvent-accessible surface area of free ligand
BSA total 479.2Ų
Buried surface area upon binding
BSA apolar 455.2Ų
Hydrophobic contacts buried
BSA polar 24.0Ų
Polar contacts buried
Fraction buried 73.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 95.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3245.5Ų
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 4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1448.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)