FAIRMol

OHD_TbNat_137

Pose ID 6129 Compound 3435 Pose 33

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_TbNat_137

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Weak or marginal quality
Binding strong Geometry medium Native strong SASA done
Strain ΔE
33.4 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.88, Jaccard 0.83, H-bond role recall 0.36
Burial
69%
Hydrophobic fit
79%
Reason: no major geometry red flags detected
5 protein-contact clashes 5 intramolecular clashes 70% of hydrophobic surface is solvent-exposed (14/20 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.586 kcal/mol/HA) ✓ Good fit quality (FQ -5.47) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (69% SASA buried) ✓ Lipophilic contacts well-matched (79%) ✗ Very high strain energy (33.4 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-15.829
kcal/mol
LE
-0.586
kcal/mol/HA
Fit Quality
-5.47
FQ (Leeson)
HAC
27
heavy atoms
MW
374
Da
LogP
1.99
cLogP
Final rank
2.8368
rank score
Inter norm
-0.976
normalised
Contacts
16
H-bonds 10
Strain ΔE
33.4 kcal/mol
SASA buried
69%
Lipo contact
79% BSA apolar/total
SASA unbound
616 Ų
Apolar buried
334 Ų

Interaction summary

HBD 1 HBA 5 HY 2 PI 1 CLASH 5

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.

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 overlap15Native recall0.88
Jaccard0.83RMSD-
HB strict6Strict recall0.46
HB same residue+role4HB role recall0.36
HB same residue6HB residue recall0.55

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
33 2.836796937595504 -0.975813 -15.8287 10 16 15 0.88 0.36 - 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 -15.829kcal/mol
Ligand efficiency (LE) -0.5862kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.469
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 374.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.99
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 33.43kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 18.53kcal/mol
Minimised FF energy -14.90kcal/mol

SASA & burial

✓ computed
SASA (unbound) 615.6Ų
Total solvent-accessible surface area of free ligand
BSA total 423.9Ų
Buried surface area upon binding
BSA apolar 334.1Ų
Hydrophobic contacts buried
BSA polar 89.9Ų
Polar contacts buried
Fraction buried 68.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2259.8Ų
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 653.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)