FAIRMol

OHD_Leishmania_272

Pose ID 6109 Compound 3419 Pose 13

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_Leishmania_272

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry high Native strong SASA done
Strain ΔE
15.8 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.88, Jaccard 0.79, H-bond role recall 0.27
Burial
88%
Hydrophobic fit
89%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.371 kcal/mol/HA) ✓ Good fit quality (FQ -11.24) ✓ Strong H-bond network (10 bonds) ✓ Deep burial (88% SASA buried) ✓ Lipophilic contacts well-matched (89%) ✗ Moderate strain (15.8 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-26.046
kcal/mol
LE
-1.371
kcal/mol/HA
Fit Quality
-11.24
FQ (Leeson)
HAC
19
heavy atoms
MW
271
Da
LogP
3.24
cLogP
Strain ΔE
15.8 kcal/mol
SASA buried
88%
Lipo contact
89% BSA apolar/total
SASA unbound
490 Ų
Apolar buried
385 Ų

Interaction summary

HB 10 HY 11 PI 2 CLASH 2

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 rank2.587Score-26.046
Inter norm-1.424Intra norm0.053
Top1000noExcludedno
Contacts17H-bonds10
Artifact reasongeometry warning; 9 clashes; 2 protein clashes
Residues
ALA15 ARG116 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 ILE76 LEU101 THR117 THR74 TYR49 VAL97

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
Jaccard0.79RMSD-
HB strict3Strict recall0.23
HB same residue+role3HB role recall0.27
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
23 2.2701482001681335 -1.18104 -21.4121 8 11 0 0.00 0.00 - no Open
13 2.586864424464888 -1.42361 -26.0463 10 17 15 0.88 0.27 - no Current
42 2.607084060571543 -1.42219 -26.0369 10 17 15 0.88 0.27 - no Open
117 3.2319988123808354 -1.16001 -21.2933 8 11 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 -26.046kcal/mol
Ligand efficiency (LE) -1.3709kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.237
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 19HA

Physicochemical properties
Molecular weight 270.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.24
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 15.76kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 58.57kcal/mol
Minimised FF energy 42.81kcal/mol

SASA & burial

✓ computed
SASA (unbound) 490.1Ų
Total solvent-accessible surface area of free ligand
BSA total 431.5Ų
Buried surface area upon binding
BSA apolar 384.8Ų
Hydrophobic contacts buried
BSA polar 46.8Ų
Polar contacts buried
Fraction buried 88.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 89.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2181.3Ų
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 679.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)