FAIRMol

OSA_Lib_222

Pose ID 10405 Compound 1094 Pose 240

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
T16
T. brucei TR (Dimer interface (site 2)) T. brucei Dimer interface (site 2)
Ligand OSA_Lib_222
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 medium Native strong SASA done
Strain ΔE
31.5 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.58, Jaccard 0.33
Burial
71%
Hydrophobic fit
96%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.673 kcal/mol/HA) ✓ Good fit quality (FQ -6.79) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (96%) ✗ Very high strain energy (31.5 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-23.560
kcal/mol
LE
-0.673
kcal/mol/HA
Fit Quality
-6.79
FQ (Leeson)
HAC
35
heavy atoms
MW
478
Da
LogP
1.38
cLogP
Strain ΔE
31.5 kcal/mol
SASA buried
71%
Lipo contact
96% BSA apolar/total
SASA unbound
814 Ų
Apolar buried
557 Ų

Interaction summary

HB 2 HY 24 PI 0 CLASH 2

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
Final rank2.803Score-23.560
Inter norm-0.676Intra norm0.003
Top1000noExcludedno
Contacts16H-bonds2
Artifact reasongeometry warning; 13 clashes; 1 protein clash; high strain Δ 31.5
Residues
ALA209 ALA90 ASN91 GLY214 GLY215 LYS211 LYS89 LYS93 MET70 PRO187 PRO212 PRO213 SER86 TRP92 TYR210 VAL88

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 overlap7Native recall0.58
Jaccard0.33RMSD-
HB strict0Strict recall-
HB same residue+role0HB role recall-
HB same residue0HB residue recall-

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
205 1.117693506354946 -0.827578 -24.4334 0 22 1 0.08 - - no Open
240 2.802739464464763 -0.676025 -23.5602 2 16 7 0.58 - - 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 -23.560kcal/mol
Ligand efficiency (LE) -0.6731kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.790
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 35HA

Physicochemical properties
Molecular weight 477.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.38
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 31.47kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 178.80kcal/mol
Minimised FF energy 147.33kcal/mol

SASA & burial

✓ computed
SASA (unbound) 814.1Ų
Total solvent-accessible surface area of free ligand
BSA total 577.8Ų
Buried surface area upon binding
BSA apolar 556.6Ų
Hydrophobic contacts buried
BSA polar 21.2Ų
Polar contacts buried
Fraction buried 71.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 96.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3403.1Ų
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 1466.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)