Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Strong hit
SASA cached
Strong candidate with consistent geometry
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
18.9 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.67, Jaccard 0.67, H-bond role recall 0.60
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Strong hit
Multiple positive indicators. High-priority candidate for follow-up.
✓ Excellent LE (-1.748 kcal/mol/HA)
✓ Good fit quality (FQ -12.05)
✓ Good H-bonds (5 bonds)
✓ Deep burial (88% SASA buried)
✗ Moderate strain (18.9 kcal/mol)
Score
-22.729
kcal/mol
LE
-1.748
kcal/mol/HA
Fit Quality
-12.05
FQ (Leeson)
HAC
13
heavy atoms
MW
222
Da
LogP
-0.86
cLogP
Final rank
2.4338
rank score
Inter norm
-1.816
normalised
Contacts
12
H-bonds 5
Interaction summary
HBD 3
HBA 2
HY 5
PI 2
CLASH 1
Interaction summary
HBD 3
HBA 2
HY 5
PI 2
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.
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.
| Name | 5OL0 | Contacts | 18 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ASN193
GLN220
GLU192
GLY191
HIS144
HIS222
ILE126
LEU194
LEU226
PHE189
PHE190
PHE199
PHE74
PRO223
THR71
VAL187
VAL188
VAL221
| ||
| Current overlap | 12 | Native recall | 0.67 |
| Jaccard | 0.67 | RMSD | - |
| HB strict | 3 | Strict recall | 0.60 |
| HB same residue+role | 3 | HB role recall | 0.60 |
| HB same residue | 3 | HB residue recall | 0.75 |
Protein summary
287 residues
| Protein target | T11 | Atoms | 4391 |
|---|---|---|---|
| Residues | 287 | Chains | 1 |
| Residue summary | LEU: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
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 493 | 0.985702875069024 | -1.99053 | -23.9339 | 8 | 12 | 1 | 0.06 | 0.00 | - | no | Open |
| 499 | 2.4338247235991908 | -1.81572 | -22.7289 | 5 | 12 | 12 | 0.67 | 0.60 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.729kcal/mol
Ligand efficiency (LE)
-1.7484kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-12.051
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
13HA
Physicochemical properties
Molecular weight
222.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.86
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
18.92kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-48.56kcal/mol
Minimised FF energy
-67.48kcal/mol
SASA & burial
✓ computed
SASA (unbound)
385.0Ų
Total solvent-accessible surface area of free ligand
BSA total
338.1Ų
Buried surface area upon binding
BSA apolar
153.0Ų
Hydrophobic contacts buried
BSA polar
185.1Ų
Polar contacts buried
Fraction buried
87.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
45.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1596.6Ų
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
944.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)