FAIRMol

OHD_TB2020_8

Pose ID 10198 Compound 1293 Pose 33

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 OHD_TB2020_8
PDB6RB5↗

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
22.0 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 0.67, Jaccard 0.42
Burial
62%
Hydrophobic fit
88%
Reason: 6 internal clashes
6 protein-contact clashes 6 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.591 kcal/mol/HA) ✓ Good fit quality (FQ -6.01) ✓ Good burial (62% SASA buried) ✓ Lipophilic contacts well-matched (88%) ✗ High strain energy (22.0 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (9) ✗ Many internal clashes (16)
Score
-21.281
kcal/mol
LE
-0.591
kcal/mol/HA
Fit Quality
-6.01
FQ (Leeson)
HAC
36
heavy atoms
MW
501
Da
LogP
6.01
cLogP
Strain ΔE
22.0 kcal/mol
SASA buried
62%
Lipo contact
88% BSA apolar/total
SASA unbound
790 Ų
Apolar buried
426 Ų

Interaction summary

HB 2 HY 24 PI 0 CLASH 6

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 rank2.437Score-21.281
Inter norm-0.701Intra norm0.110
Top1000noExcludedno
Contacts15H-bonds2
Artifact reasongeometry warning; 16 clashes; 9 protein contact clashes; moderate strain Δ 21.7
Residues
ALA90 ASN91 GLY214 GLY215 GLY85 LYS211 LYS89 PRO187 PRO212 PRO213 SER86 SER87 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 overlap8Native recall0.67
Jaccard0.42RMSD-
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
50 2.4350645470537327 -0.775644 -22.6083 2 18 0 0.00 - - no Open
33 2.4365268821113704 -0.701003 -21.281 2 15 8 0.67 - - no Current
21 4.263570998784568 -1.0851 -34.4603 6 26 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 -21.281kcal/mol
Ligand efficiency (LE) -0.5911kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.008
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 36HA

Physicochemical properties
Molecular weight 500.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 6.01
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 22.01kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 70.15kcal/mol
Minimised FF energy 48.13kcal/mol

SASA & burial

✓ computed
SASA (unbound) 789.8Ų
Total solvent-accessible surface area of free ligand
BSA total 486.2Ų
Buried surface area upon binding
BSA apolar 425.8Ų
Hydrophobic contacts buried
BSA polar 60.4Ų
Polar contacts buried
Fraction buried 61.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 87.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3279.7Ų
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 1502.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)