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
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native mixed
SASA done
Strain ΔE
11.3 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.44, Jaccard 0.35, H-bond role recall 0.20
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.336 kcal/mol/HA)
✓ Good fit quality (FQ -10.70)
✓ Strong H-bond network (6 bonds)
✓ Deep burial (90% SASA buried)
✓ Lipophilic contacts well-matched (82%)
✗ Moderate strain (11.3 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (4)
✗ Internal clashes (8)
Score
-24.042
kcal/mol
LE
-1.336
kcal/mol/HA
Fit Quality
-10.70
FQ (Leeson)
HAC
18
heavy atoms
MW
237
Da
LogP
2.88
cLogP
Interaction summary
HB 6
HY 17
PI 3
CLASH 1
Interaction summary
HB 6
HY 17
PI 3
CLASH 1
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 rank | 0.417 | Score | -24.042 |
|---|---|---|---|
| Inter norm | -1.318 | Intra norm | -0.017 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 6 |
| Artifact reason | geometry warning; 8 clashes; 4 protein contact clashes | ||
| Residues |
ALA40
ASN125
GLN124
GLY39
HIS144
ILE126
PHE189
PHE190
PHE74
SER218
VAL187
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 | 8 | Native recall | 0.44 |
| Jaccard | 0.35 | RMSD | - |
| HB strict | 1 | Strict recall | 0.20 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 1 | HB residue recall | 0.25 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 650 | 0.41699112791929094 | -1.31845 | -24.0418 | 6 | 13 | 8 | 0.44 | 0.20 | - | no | Current |
| 628 | 2.018265332279241 | -1.47606 | -27.7955 | 3 | 15 | 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
-24.042kcal/mol
Ligand efficiency (LE)
-1.3357kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.704
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
18HA
Physicochemical properties
Molecular weight
237.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.88
Lipinski: ≤ 5
Rotatable bonds
2
Conformational strain (MMFF94s)
Strain energy (ΔE)
11.26kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
42.80kcal/mol
Minimised FF energy
31.54kcal/mol
SASA & burial
✓ computed
SASA (unbound)
438.0Ų
Total solvent-accessible surface area of free ligand
BSA total
394.5Ų
Buried surface area upon binding
BSA apolar
323.6Ų
Hydrophobic contacts buried
BSA polar
70.9Ų
Polar contacts buried
Fraction buried
90.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
82.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1754.7Ų
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
982.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)