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 medium
Native strong
SASA done
Strain ΔE
15.0 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.83, Jaccard 0.79, H-bond role recall 0.60
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.723 kcal/mol/HA)
✓ Good fit quality (FQ -6.75)
✓ Strong H-bond network (8 bonds)
✓ Deep burial (81% SASA buried)
✓ Lipophilic contacts well-matched (82%)
✗ Moderate strain (15.0 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-19.522
kcal/mol
LE
-0.723
kcal/mol/HA
Fit Quality
-6.75
FQ (Leeson)
HAC
27
heavy atoms
MW
367
Da
LogP
1.06
cLogP
Interaction summary
HB 8
HY 20
PI 2
CLASH 4
Interaction summary
HB 8
HY 20
PI 2
CLASH 4
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 | 3.128 | Score | -19.522 |
|---|---|---|---|
| Inter norm | -0.876 | Intra norm | 0.153 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 8 |
| Artifact reason | geometry warning; 8 clashes; 2 protein clashes | ||
| Residues |
ALA143
ASN193
GLU192
GLY191
HIS144
HIS222
ILE126
LEU194
PHE189
PHE190
PHE199
PHE74
PRO223
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 | 15 | Native recall | 0.83 |
| Jaccard | 0.79 | RMSD | - |
| HB strict | 3 | Strict recall | 0.60 |
| HB same residue+role | 3 | HB role recall | 0.60 |
| HB same residue | 4 | HB residue recall | 1.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 237 | 1.4290717238990738 | -0.953072 | -24.1167 | 1 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 215 | 2.0171944907376305 | -1.06213 | -16.1562 | 7 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 252 | 2.2051864699877384 | -0.986889 | -15.1919 | 5 | 13 | 1 | 0.06 | 0.00 | - | no | Open |
| 172 | 3.0439487765845445 | -1.02531 | -26.2453 | 10 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 233 | 3.1278106641215495 | -0.876137 | -19.5221 | 8 | 16 | 15 | 0.83 | 0.60 | - | no | Current |
| 292 | 4.3181297952992415 | -0.767501 | -8.35862 | 6 | 8 | 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
-19.522kcal/mol
Ligand efficiency (LE)
-0.7230kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.746
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
367.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.06
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
14.98kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
129.31kcal/mol
Minimised FF energy
114.33kcal/mol
SASA & burial
✓ computed
SASA (unbound)
661.1Ų
Total solvent-accessible surface area of free ligand
BSA total
532.9Ų
Buried surface area upon binding
BSA apolar
435.0Ų
Hydrophobic contacts buried
BSA polar
97.9Ų
Polar contacts buried
Fraction buried
80.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
81.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1961.3Ų
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
954.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)