FAIRMol

OHD_MAC_2

Pose ID 11881 Compound 1897 Pose 360

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 OHD_MAC_2
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
47.4 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.85, Jaccard 0.65
Burial
70%
Hydrophobic fit
81%
Reason: strain 47.4 kcal/mol
strain ΔE 47.4 kcal/mol 1 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.420 kcal/mol/HA) ✓ Good fit quality (FQ -4.27) ✓ Deep burial (70% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ Extreme strain energy (47.4 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (18)
Score
-15.115
kcal/mol
LE
-0.420
kcal/mol/HA
Fit Quality
-4.27
FQ (Leeson)
HAC
36
heavy atoms
MW
480
Da
LogP
3.99
cLogP
Final rank
3.9939
rank score
Inter norm
-0.633
normalised
Contacts
15
H-bonds 7
Strain ΔE
47.4 kcal/mol
SASA buried
70%
Lipo contact
81% BSA apolar/total
SASA unbound
783 Ų
Apolar buried
444 Ų

Interaction summary

HBD 1 HBA 1 HY 8 PI 3 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 2.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
Name6RB5Contacts13
PoseOpen native poseHB0
IFP residues
ASP116 GLU18 GLY112 ILE106 LEU17 MET113 SER109 THR117 THR335 TRP21 TYR110 VAL53 VAL58
Current overlap11Native recall0.85
Jaccard0.65RMSD-
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
354 2.3571217579682013 -0.675425 -19.7712 6 14 0 0.00 - - no Open
389 3.5785822705287464 -0.77347 -21.3242 12 18 0 0.00 - - no Open
423 3.651966678010715 -0.661393 -19.5496 7 20 0 0.00 - - no Open
460 3.7545924671768027 -0.689627 -26.031 3 16 0 0.00 - - no Open
360 3.9939126117944443 -0.63276 -15.1147 7 15 11 0.85 - - no Current
342 4.416801981477295 -0.677978 -20.5428 7 14 0 0.00 - - no Open
352 4.91609811747713 -0.805784 -21.2247 10 19 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 -15.115kcal/mol
Ligand efficiency (LE) -0.4199kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -4.267
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 36HA

Physicochemical properties
Molecular weight 480.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.99
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 47.39kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 133.08kcal/mol
Minimised FF energy 85.68kcal/mol

SASA & burial

✓ computed
SASA (unbound) 782.8Ų
Total solvent-accessible surface area of free ligand
BSA total 548.9Ų
Buried surface area upon binding
BSA apolar 443.9Ų
Hydrophobic contacts buried
BSA polar 105.0Ų
Polar contacts buried
Fraction buried 70.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 80.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3207.4Ų
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 1481.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)