Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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
66.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.78, Jaccard 0.61, H-bond role recall 0.40
Reason: strain 66.6 kcal/mol
strain ΔE 66.6 kcal/mol
1 protein-contact clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.599 kcal/mol/HA)
✓ Good fit quality (FQ -6.14)
✓ Good H-bonds (3 bonds)
✓ Deep burial (77% SASA buried)
✓ Lipophilic contacts well-matched (90%)
✗ Extreme strain energy (66.6 kcal/mol)
✗ Geometry warnings
Score
-22.174
kcal/mol
LE
-0.599
kcal/mol/HA
Fit Quality
-6.14
FQ (Leeson)
HAC
37
heavy atoms
MW
539
Da
LogP
9.02
cLogP
Final rank
1.4110
rank score
Inter norm
-0.661
normalised
Contacts
19
H-bonds 5
Interaction summary
HBD 1
HBA 2
HY 8
PI 0
CLASH 1
Interaction summary
HBD 1
HBA 2
HY 8
PI 0
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
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 | 14 | Native recall | 0.78 |
| Jaccard | 0.61 | RMSD | - |
| HB strict | 2 | Strict recall | 0.40 |
| HB same residue+role | 2 | HB role recall | 0.40 |
| HB same residue | 2 | HB residue recall | 0.50 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 204 | 1.4109771520670906 | -0.660953 | -22.1745 | 5 | 19 | 14 | 0.78 | 0.40 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.174kcal/mol
Ligand efficiency (LE)
-0.5993kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.136
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
37HA
Physicochemical properties
Molecular weight
538.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
9.02
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
66.61kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
27.55kcal/mol
Minimised FF energy
-39.06kcal/mol
SASA & burial
✓ computed
SASA (unbound)
926.0Ų
Total solvent-accessible surface area of free ligand
BSA total
710.6Ų
Buried surface area upon binding
BSA apolar
641.1Ų
Hydrophobic contacts buried
BSA polar
69.5Ų
Polar contacts buried
Fraction buried
76.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
90.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2310.1Ų
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
924.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)