FAIRMol

OHD_Leishmania_86

Pose ID 6779 Compound 355 Pose 5

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
T11
L. infantum SIR2 L. infantum
Ligand OHD_Leishmania_86

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
52.9 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 0.67, Jaccard 0.48, H-bond role recall 0.60
Burial
79%
Hydrophobic fit
91%
Reason: 6 internal clashes, strain 52.9 kcal/mol
strain ΔE 52.9 kcal/mol 6 protein-contact clashes 6 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.796 kcal/mol/HA) ✓ Good fit quality (FQ -8.03) ✓ Good H-bonds (4 bonds) ✓ Deep burial (79% SASA buried) ✓ Lipophilic contacts well-matched (91%) ✗ Extreme strain energy (52.9 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-27.861
kcal/mol
LE
-0.796
kcal/mol/HA
Fit Quality
-8.03
FQ (Leeson)
HAC
35
heavy atoms
MW
477
Da
LogP
5.16
cLogP
Strain ΔE
52.9 kcal/mol
SASA buried
79%
Lipo contact
91% BSA apolar/total
SASA unbound
751 Ų
Apolar buried
538 Ų

Interaction summary

HB 4 HY 24 PI 3 CLASH 6

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 rank3.318Score-27.861
Inter norm-0.683Intra norm-0.113
Top1000noExcludedno
Contacts19H-bonds4
Artifact reasongeometry warning; 13 clashes; 1 protein clash; high strain Δ 52.2
Residues
ALA40 ASN125 GLN124 GLU192 GLY191 GLY39 HIS144 HIS222 ILE126 LEU194 PHE189 PHE190 PHE51 PHE74 SER218 THR217 VAL187 VAL188 VAL221

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name5OL0Contacts18
PoseOpen native poseHB0
IFP residues
ASN193 GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 LEU226 PHE189 PHE190 PHE199 PHE74 PRO223 THR71 VAL187 VAL188 VAL221
Current overlap12Native recall0.67
Jaccard0.48RMSD-
HB strict3Strict recall0.60
HB same residue+role3HB role recall0.60
HB same residue3HB residue recall0.75

Protein summary

287 residues
Protein targetT11Atoms4391
Residues287Chains1
Residue summaryLEU:627; ARG:432; VAL:384; GLU:316; PHE:300; ILE:285; ALA:260; PRO:238; HIS:187; ASP:157; LYS:154; SER:154; THR:154; GLY:147; ASN:140; TYR:126

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
5 2.1211594523254975 -0.885863 -31.3784 6 20 0 0.00 0.00 - no Open
3 3.1917339727708742 -0.751092 -25.1988 1 21 0 0.00 0.00 - no Open
5 3.3177609678140456 -0.683057 -27.8612 4 19 12 0.67 0.60 - 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 -27.861kcal/mol
Ligand efficiency (LE) -0.7960kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.029
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 35HA

Physicochemical properties
Molecular weight 476.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.16
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 52.91kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 115.72kcal/mol
Minimised FF energy 62.81kcal/mol

SASA & burial

✓ computed
SASA (unbound) 751.0Ų
Total solvent-accessible surface area of free ligand
BSA total 592.5Ų
Buried surface area upon binding
BSA apolar 538.1Ų
Hydrophobic contacts buried
BSA polar 54.4Ų
Polar contacts buried
Fraction buried 78.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 90.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2083.9Ų
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 2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 979.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)