FAIRMol

OSA_Lib_238

Pose ID 11733 Compound 4929 Pose 212

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_238
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 mixed SASA done
Strain ΔE
27.2 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.54, Jaccard 0.41
Burial
60%
Hydrophobic fit
100%
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 (-0.601 kcal/mol/HA) ✓ Good fit quality (FQ -5.91) ✓ Good burial (60% SASA buried) ✓ Lipophilic contacts well-matched (100%) ✗ High strain energy (27.2 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-19.238
kcal/mol
LE
-0.601
kcal/mol/HA
Fit Quality
-5.91
FQ (Leeson)
HAC
32
heavy atoms
MW
432
Da
LogP
2.38
cLogP
Strain ΔE
27.2 kcal/mol
SASA buried
60%
Lipo contact
100% BSA apolar/total
SASA unbound
710 Ų
Apolar buried
424 Ų

Interaction summary

HB 2 HY 21 PI 1 CLASH 1

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
Final rank2.799Score-19.238
Inter norm-0.642Intra norm0.041
Top1000noExcludedno
Contacts11H-bonds2
Artifact reasongeometry warning; 14 clashes; 1 protein clash; moderate strain Δ 27.2
Residues
GLU18 GLY13 GLY49 ILE339 LEU17 MET113 SER109 SER14 THR335 TRP21 TYR110

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 overlap7Native recall0.54
Jaccard0.41RMSD-
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
212 2.799149543791614 -0.641736 -19.238 2 11 7 0.54 - - 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 -19.238kcal/mol
Ligand efficiency (LE) -0.6012kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.912
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 32HA

Physicochemical properties
Molecular weight 431.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.38
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 27.17kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 67.59kcal/mol
Minimised FF energy 40.42kcal/mol

SASA & burial

✓ computed
SASA (unbound) 709.7Ų
Total solvent-accessible surface area of free ligand
BSA total 423.6Ų
Buried surface area upon binding
BSA apolar 423.6Ų
Hydrophobic contacts buried
BSA polar 0.0Ų
Polar contacts buried
Fraction buried 59.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 100.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3304.8Ų
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 1481.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)