FAIRMol

OSA_Lib_224

Pose ID 13085 Compound 5262 Pose 206

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
T20
T. brucei TR (Z-site (fragment hotspot)) T. brucei Z-site (fragment hotspot)
Ligand OSA_Lib_224
PDB9IFH↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
65.0 kcal/mol
Protein clashes
0
Internal clashes
16
Native overlap
contact recall 1.00, Jaccard 0.57, H-bond role recall 0.00
Burial
61%
Hydrophobic fit
94%
Reason: 16 internal clashes, strain 65.0 kcal/mol
strain ΔE 65.0 kcal/mol 16 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Good LE (-0.353 kcal/mol/HA) ✓ Good fit quality (FQ -3.64) ✓ Good burial (61% SASA buried) ✓ Lipophilic contacts well-matched (94%) ✗ Extreme strain energy (65.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-13.427
kcal/mol
LE
-0.353
kcal/mol/HA
Fit Quality
-3.64
FQ (Leeson)
HAC
38
heavy atoms
MW
518
Da
LogP
0.25
cLogP
Strain ΔE
65.0 kcal/mol
SASA buried
61%
Lipo contact
94% BSA apolar/total
SASA unbound
789 Ų
Apolar buried
450 Ų

Interaction summary

HB 2 HY 20 PI 2 CLASH 0
Final rank3.501Score-13.427
Inter norm-0.576Intra norm0.223
Top1000noExcludedno
Contacts14H-bonds2
Artifact reasongeometry warning; 16 clashes; 2 protein clashes; high strain Δ 65.0
Residues
ASN402 GLU466 GLU467 HIS461 LEU399 MET400 PHE396 PRO398 PRO462 SER394 SER464 SER470 THR397 THR463

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

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 overlap8Native recall1.00
Jaccard0.57RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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.

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
206 3.5009866509171452 -0.576318 -13.427 2 14 8 1.00 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 -13.427kcal/mol
Ligand efficiency (LE) -0.3533kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -3.643
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 38HA

Physicochemical properties
Molecular weight 517.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.25
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 64.99kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 330.19kcal/mol
Minimised FF energy 265.19kcal/mol

SASA & burial

✓ computed
SASA (unbound) 789.4Ų
Total solvent-accessible surface area of free ligand
BSA total 479.4Ų
Buried surface area upon binding
BSA apolar 449.5Ų
Hydrophobic contacts buried
BSA polar 29.9Ų
Polar contacts buried
Fraction buried 60.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 93.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3320.9Ų
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 1494.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)