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
14.4 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.67, Jaccard 0.52, H-bond role recall 0.00
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.808 kcal/mol/HA)
✓ Good fit quality (FQ -7.01)
✓ Good H-bonds (5 bonds)
✓ Deep burial (85% SASA buried)
✓ Lipophilic contacts well-matched (77%)
✗ Moderate strain (14.4 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-17.773
kcal/mol
LE
-0.808
kcal/mol/HA
Fit Quality
-7.01
FQ (Leeson)
HAC
22
heavy atoms
MW
299
Da
LogP
2.74
cLogP
Interaction summary
HB 5
HY 20
PI 3
CLASH 1
Interaction summary
HB 5
HY 20
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 | 1.589 | Score | -17.773 |
|---|---|---|---|
| Inter norm | -1.073 | Intra norm | 0.265 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 5 |
| Artifact reason | geometry warning; 8 clashes; 1 protein clash | ||
| Residues |
ALA40
ASN125
GLN124
GLU192
GLY191
GLY39
HIS144
HIS222
ILE126
LEU194
PHE189
PHE190
PHE74
PRO223
SER218
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 | 12 | Native recall | 0.67 |
| Jaccard | 0.52 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 0 | HB residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 221 | -0.5342035848569257 | -1.48191 | -28.3703 | 10 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 210 | 1.589293489537325 | -1.07316 | -17.7732 | 5 | 17 | 12 | 0.67 | 0.00 | - | no | Current |
| 168 | 1.7994056093051762 | -1.25927 | -24.9338 | 12 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 156 | 2.1823482137671677 | -1.33711 | -18.3838 | 9 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 244 | 2.632384898312331 | -1.30724 | -22.0766 | 8 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 224 | 3.05553725405528 | -1.31477 | -25.7881 | 5 | 12 | 1 | 0.06 | 0.00 | - | no | Open |
| 214 | 3.1880861317190305 | -1.12817 | -19.3279 | 10 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 155 | 4.489595302255546 | -1.27909 | -22.1697 | 11 | 18 | 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
-17.773kcal/mol
Ligand efficiency (LE)
-0.8079kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.014
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
22HA
Physicochemical properties
Molecular weight
299.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.74
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
14.40kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
47.71kcal/mol
Minimised FF energy
33.30kcal/mol
SASA & burial
✓ computed
SASA (unbound)
541.0Ų
Total solvent-accessible surface area of free ligand
BSA total
458.2Ų
Buried surface area upon binding
BSA apolar
353.8Ų
Hydrophobic contacts buried
BSA polar
104.3Ų
Polar contacts buried
Fraction buried
84.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
77.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1813.7Ų
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
994.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)