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 strong
SASA done
Strain ΔE
14.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.72, Jaccard 0.57, 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 (-0.969 kcal/mol/HA)
✓ Good fit quality (FQ -8.68)
✓ Good H-bonds (4 bonds)
✓ Deep burial (92% SASA buried)
✓ Lipophilic contacts well-matched (86%)
✗ Moderate strain (14.6 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (3)
Score
-23.247
kcal/mol
LE
-0.969
kcal/mol/HA
Fit Quality
-8.68
FQ (Leeson)
HAC
24
heavy atoms
MW
325
Da
LogP
0.72
cLogP
Interaction summary
HB 4
HY 22
PI 3
CLASH 1
Interaction summary
HB 4
HY 22
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 | 0.069 | Score | -23.247 |
|---|---|---|---|
| Inter norm | -1.029 | Intra norm | 0.060 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 4 |
| Artifact reason | geometry warning; 4 clashes; 3 protein contact clashes | ||
| Residues |
ALA40
ASN125
GLN124
GLU192
GLY191
GLY39
HIS144
HIS222
ILE126
LEU194
PHE189
PHE190
PHE74
PRO223
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 | 13 | Native recall | 0.72 |
| Jaccard | 0.57 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 95 | 0.0689438384277055 | -1.02853 | -23.2474 | 4 | 18 | 13 | 0.72 | 0.20 | - | no | Current |
| 97 | 1.7657273397076747 | -1.09009 | -24.59 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 85 | 2.1161066595345055 | -1.43171 | -33.3381 | 9 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 119 | 2.6384799842225606 | -0.778157 | -14.6548 | 5 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 76 | 3.85640423398937 | -1.03606 | -24.6072 | 7 | 14 | 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
-23.247kcal/mol
Ligand efficiency (LE)
-0.9686kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.681
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
325.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.72
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
14.63kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
20.88kcal/mol
Minimised FF energy
6.25kcal/mol
SASA & burial
✓ computed
SASA (unbound)
580.1Ų
Total solvent-accessible surface area of free ligand
BSA total
530.6Ų
Buried surface area upon binding
BSA apolar
454.1Ų
Hydrophobic contacts buried
BSA polar
76.5Ų
Polar contacts buried
Fraction buried
91.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
85.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1944.6Ų
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
939.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)