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
Weak or marginal quality
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
24.7 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.56, Jaccard 0.48, H-bond role recall 0.40
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.805 kcal/mol/HA)
✓ Good fit quality (FQ -8.06)
✓ Strong H-bond network (8 bonds)
✓ Good burial (60% SASA buried)
✓ Lipophilic contacts well-matched (77%)
✗ High strain energy (24.7 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-27.388
kcal/mol
LE
-0.805
kcal/mol/HA
Fit Quality
-8.06
FQ (Leeson)
HAC
34
heavy atoms
MW
469
Da
LogP
6.09
cLogP
Interaction summary
HB 8
HY 16
PI 0
CLASH 2
Interaction summary
HB 8
HY 16
PI 0
CLASH 2
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
| Final rank | 3.544 | Score | -27.388 |
|---|---|---|---|
| Inter norm | -0.744 | Intra norm | -0.065 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 8 |
| Artifact reason | geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 24.7 | ||
| Residues |
GLU192
GLY191
HIS144
HIS222
LEU194
LEU76
PHE189
PHE190
PRO223
SER75
THR77
VAL188
VAL221
| ||
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 | 10 | Native recall | 0.56 |
| Jaccard | 0.48 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 26 | 3.5443738984448103 | -0.743691 | -27.3876 | 8 | 13 | 10 | 0.56 | 0.40 | - | no | Current |
| 28 | 3.861925915799633 | -0.602062 | -23.1426 | 5 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-27.388kcal/mol
Ligand efficiency (LE)
-0.8055kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.060
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
468.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
6.09
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
24.67kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
54.67kcal/mol
Minimised FF energy
30.00kcal/mol
SASA & burial
✓ computed
SASA (unbound)
704.6Ų
Total solvent-accessible surface area of free ligand
BSA total
419.3Ų
Buried surface area upon binding
BSA apolar
323.1Ų
Hydrophobic contacts buried
BSA polar
96.2Ų
Polar contacts buried
Fraction buried
59.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
77.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2010.2Ų
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
975.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)