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
Weak
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
11.1 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 0.72, Jaccard 0.72, H-bond role recall 0.80
Reason: 6 internal clashes
6 protein-contact clashes
6 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.896 kcal/mol/HA)
✓ Good fit quality (FQ -8.46)
✓ Good H-bonds (4 bonds)
✓ Deep burial (68% SASA buried)
✓ Lipophilic contacts well-matched (86%)
✗ Moderate strain (11.1 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (12)
Score
-25.103
kcal/mol
LE
-0.896
kcal/mol/HA
Fit Quality
-8.46
FQ (Leeson)
HAC
28
heavy atoms
MW
407
Da
LogP
5.83
cLogP
Final rank
3.1563
rank score
Inter norm
-0.915
normalised
Contacts
13
H-bonds 4
Interaction summary
HBD 2
HBA 2
HY 5
PI 4
CLASH 6
Interaction summary
HBD 2
HBA 2
HY 5
PI 4
CLASH 6
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.
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 | 13 | Native recall | 0.72 |
| Jaccard | 0.72 | RMSD | - |
| HB strict | 4 | Strict recall | 0.80 |
| HB same residue+role | 4 | HB role recall | 0.80 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 543 | 3.156348192262081 | -0.914844 | -25.1026 | 4 | 13 | 13 | 0.72 | 0.80 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-25.103kcal/mol
Ligand efficiency (LE)
-0.8965kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.463
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
406.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.83
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
11.11kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
58.60kcal/mol
Minimised FF energy
47.49kcal/mol
SASA & burial
✓ computed
SASA (unbound)
665.0Ų
Total solvent-accessible surface area of free ligand
BSA total
455.1Ų
Buried surface area upon binding
BSA apolar
390.2Ų
Hydrophobic contacts buried
BSA polar
64.8Ų
Polar contacts buried
Fraction buried
68.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
85.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1912.4Ų
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
1032.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)