FAIRMol

OHD_MAC_3

Pose ID 6393 Compound 394 Pose 297

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
T10
L. infantum R5P L. infantum
Ligand OHD_MAC_3

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
52.0 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.94, Jaccard 0.89, H-bond role recall 0.36
Burial
61%
Hydrophobic fit
66%
Reason: strain 52.0 kcal/mol
strain ΔE 52.0 kcal/mol 3 protein-contact clashes 3 intramolecular clashes 52% of hydrophobic surface appears solvent-exposed (13/25 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.553 kcal/mol/HA) ✓ Good fit quality (FQ -5.66) ✓ Strong H-bond network (9 bonds) ✓ Good burial (61% SASA buried) ✓ Lipophilic contacts well-matched (66%) ✗ Extreme strain energy (52.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-20.471
kcal/mol
LE
-0.553
kcal/mol/HA
Fit Quality
-5.66
FQ (Leeson)
HAC
37
heavy atoms
MW
496
Da
LogP
3.70
cLogP
Final rank
5.1742
rank score
Inter norm
-0.756
normalised
Contacts
17
H-bonds 15
Strain ΔE
52.0 kcal/mol
SASA buried
61%
Lipo contact
66% BSA apolar/total
SASA unbound
775 Ų
Apolar buried
312 Ų

Interaction summary

HBD 2 HBA 7 HY 3 PI 2 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 6.

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: strict.
Name6FXWContacts17
PoseOpen native poseHB0
IFP residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 THR74 TYR49
Current overlap16Native recall0.94
Jaccard0.89RMSD-
HB strict5Strict recall0.38
HB same residue+role4HB role recall0.36
HB same residue7HB residue recall0.64

Protein summary

155 residues
Protein targetT10Atoms4590
Residues155Chains1
Residue summaryILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
316 1.8123558888823286 -0.914971 -21.5319 11 16 0 0.00 0.00 - no Open
297 1.9627077011111906 -0.856269 -30.9159 7 17 0 0.00 0.00 - no Open
418 2.3141715410362105 -0.726701 -18.6058 6 19 0 0.00 0.00 - no Open
355 2.726833739982142 -0.713638 -21.039 6 16 0 0.00 0.00 - no Open
424 3.1850901586862492 -0.660276 -18.3491 3 15 0 0.00 0.00 - no Open
343 3.3671400095098463 -0.659786 -18.405 6 13 0 0.00 0.00 - no Open
403 3.4226305072552163 -0.802117 -22.9256 6 20 0 0.00 0.00 - no Open
341 3.944633688462524 -0.82259 -30.6165 13 19 0 0.00 0.00 - no Open
361 4.005889507463297 -0.627719 -10.5556 4 17 0 0.00 0.00 - no Open
297 5.174209118778855 -0.756161 -20.4707 15 17 16 0.94 0.36 - no Current
461 5.260205083426885 -0.657307 -17.5204 7 19 0 0.00 0.00 - no Open
390 5.533655050515578 -0.807189 -28.3864 11 22 0 0.00 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 -20.471kcal/mol
Ligand efficiency (LE) -0.5533kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.664
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 37HA

Physicochemical properties
Molecular weight 496.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.70
Lipinski: ≤ 5
Rotatable bonds 10

Conformational strain (MMFF94s)
Strain energy (ΔE) 52.00kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 154.31kcal/mol
Minimised FF energy 102.31kcal/mol

SASA & burial

✓ computed
SASA (unbound) 775.4Ų
Total solvent-accessible surface area of free ligand
BSA total 475.1Ų
Buried surface area upon binding
BSA apolar 312.4Ų
Hydrophobic contacts buried
BSA polar 162.7Ų
Polar contacts buried
Fraction buried 61.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 65.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2273.4Ų
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 2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 723.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)