FAIRMol

OHD_TB2020_27

Pose ID 10201 Compound 1305 Pose 36

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_27
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
69.3 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.92, Jaccard 0.61
Burial
64%
Hydrophobic fit
87%
Reason: strain 69.3 kcal/mol
strain ΔE 69.3 kcal/mol 2 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.424 kcal/mol/HA) ✓ Good fit quality (FQ -4.68) ✓ Strong H-bond network (6 bonds) ✓ Good burial (64% SASA buried) ✓ Lipophilic contacts well-matched (87%) ✗ Extreme strain energy (69.3 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (22)
Score
-21.612
kcal/mol
LE
-0.424
kcal/mol/HA
Fit Quality
-4.68
FQ (Leeson)
HAC
51
heavy atoms
MW
741
Da
LogP
6.36
cLogP
Strain ΔE
69.3 kcal/mol
SASA buried
64%
Lipo contact
87% BSA apolar/total
SASA unbound
966 Ų
Apolar buried
536 Ų

Interaction summary

HB 6 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 rank5.822Score-21.612
Inter norm-0.506Intra norm0.082
Top1000noExcludedno
Contacts17H-bonds6
Artifact reasongeometry warning; 22 clashes; 3 protein clashes; high strain Δ 65.9
Residues
ALA90 ARG74 ASN91 GLY85 LEU73 LYS211 LYS89 LYS93 MET70 PHE83 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 overlap11Native recall0.92
Jaccard0.61RMSD-
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
51 2.3367390353755515 -0.464314 -19.6831 3 22 0 0.00 - - no Open
53 2.5633739943125504 -0.533989 -16.7478 3 19 0 0.00 - - no Open
36 5.822086808893963 -0.5059 -21.6119 6 17 11 0.92 - - 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 -21.612kcal/mol
Ligand efficiency (LE) -0.4238kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -4.676
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 51HA

Physicochemical properties
Molecular weight 741.0Da
Lipinski: ≤ 500 Da
LogP (cLogP) 6.36
Lipinski: ≤ 5
Rotatable bonds 16

Conformational strain (MMFF94s)
Strain energy (ΔE) 69.30kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 18.79kcal/mol
Minimised FF energy -50.51kcal/mol

SASA & burial

✓ computed
SASA (unbound) 965.8Ų
Total solvent-accessible surface area of free ligand
BSA total 618.4Ų
Buried surface area upon binding
BSA apolar 536.1Ų
Hydrophobic contacts buried
BSA polar 82.3Ų
Polar contacts buried
Fraction buried 64.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 86.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3366.2Ų
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 1522.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)