FAIRMol

OHD_MAC_36

Pose ID 11893 Compound 3963 Pose 372

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
T18
T. brucei TR (Mepacrine binding site (MBS, site 1)) T. brucei Mepacrine binding site (MBS, site 1)
Ligand OHD_MAC_36
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
Likely artefact or unreliable pose
Binding strong Geometry medium Native strong SASA done
Strain ΔE
41.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.85, Jaccard 0.61
Burial
71%
Hydrophobic fit
84%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.692 kcal/mol/HA) ✓ Good fit quality (FQ -6.67) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ Extreme strain energy (41.6 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-20.761
kcal/mol
LE
-0.692
kcal/mol/HA
Fit Quality
-6.67
FQ (Leeson)
HAC
30
heavy atoms
MW
426
Da
LogP
0.30
cLogP
Strain ΔE
41.6 kcal/mol
SASA buried
71%
Lipo contact
84% BSA apolar/total
SASA unbound
672 Ų
Apolar buried
402 Ų

Interaction summary

HB 9 HY 20 PI 3 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 rank2.677Score-20.761
Inter norm-0.808Intra norm0.116
Top1000noExcludedno
Contacts16H-bonds9
Artifact reasongeometry warning; 16 clashes; 1 protein clash; high strain Δ 41.6
Residues
ASP116 CYS52 GLU18 GLY112 GLY13 GLY49 ILE339 LEU17 MET113 SER109 SER14 THR117 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 overlap11Native recall0.85
Jaccard0.61RMSD-
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
372 2.6769375821665555 -0.808289 -20.7608 9 16 11 0.85 - - no Current
372 3.875659721162615 -0.683519 -21.1621 5 11 0 0.00 - - no Open
334 6.943976638538303 -1.23656 -32.77 13 18 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 -20.761kcal/mol
Ligand efficiency (LE) -0.6920kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.675
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 425.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.30
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 41.59kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 188.94kcal/mol
Minimised FF energy 147.34kcal/mol

SASA & burial

✓ computed
SASA (unbound) 671.9Ų
Total solvent-accessible surface area of free ligand
BSA total 477.8Ų
Buried surface area upon binding
BSA apolar 401.5Ų
Hydrophobic contacts buried
BSA polar 76.3Ų
Polar contacts buried
Fraction buried 71.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3125.7Ų
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 1492.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)