FAIRMol

OSA_Lib_252

Pose ID 11735 Compound 731 Pose 214

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
T18
T. brucei TR (Mepacrine binding site (MBS, site 1)) T. brucei Mepacrine binding site (MBS, site 1)
Ligand OSA_Lib_252
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
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
26.8 kcal/mol
Protein clashes
0
Internal clashes
16
Native overlap
contact recall 0.69, Jaccard 0.50
Burial
61%
Hydrophobic fit
100%
Reason: 16 internal clashes
16 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.612 kcal/mol/HA) ✓ Good fit quality (FQ -6.30) ✓ Good burial (61% SASA buried) ✓ Lipophilic contacts well-matched (100%) ✗ High strain energy (26.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-23.238
kcal/mol
LE
-0.612
kcal/mol/HA
Fit Quality
-6.30
FQ (Leeson)
HAC
38
heavy atoms
MW
507
Da
LogP
4.76
cLogP
Strain ΔE
26.8 kcal/mol
SASA buried
61%
Lipo contact
100% BSA apolar/total
SASA unbound
792 Ų
Apolar buried
486 Ų

Interaction summary

HB 1 HY 24 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 rank1.313Score-23.238
Inter norm-0.636Intra norm0.025
Top1000noExcludedno
Contacts14H-bonds1
Artifact reasongeometry warning; 16 clashes; 1 protein contact clash; moderate strain Δ 26.8
Residues
CYS52 GLU18 GLY13 GLY49 ILE106 ILE339 LEU17 MET113 SER109 SER14 THR335 TRP21 TYR110 VAL53

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name6RB5Contacts13
PoseOpen native poseHB0
IFP residues
ASP116 GLU18 GLY112 ILE106 LEU17 MET113 SER109 THR117 THR335 TRP21 TYR110 VAL53 VAL58
Current overlap9Native recall0.69
Jaccard0.50RMSD-
HB strict0Strict recall-
HB same residue+role0HB role recall-
HB same residue0HB residue recall-

Protein summary

493 residues
Protein targetT18Atoms7550
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
228 1.0314614180568737 -0.69943 -29.8314 1 18 0 0.00 - - no Open
214 1.312831547424018 -0.636106 -23.2379 1 14 9 0.69 - - no Current
215 1.3719415210297854 -0.763312 -22.7585 0 20 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 -23.238kcal/mol
Ligand efficiency (LE) -0.6115kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.304
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 38HA

Physicochemical properties
Molecular weight 506.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.76
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 26.78kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 150.42kcal/mol
Minimised FF energy 123.64kcal/mol

SASA & burial

✓ computed
SASA (unbound) 792.4Ų
Total solvent-accessible surface area of free ligand
BSA total 485.7Ų
Buried surface area upon binding
BSA apolar 485.7Ų
Hydrophobic contacts buried
BSA polar 0.0Ų
Polar contacts buried
Fraction buried 61.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 100.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3385.9Ų
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 4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1483.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)