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
9.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.54, Jaccard 0.37
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.050 kcal/mol/HA)
✓ Good fit quality (FQ -9.27)
✓ Good H-bonds (5 bonds)
✓ Deep burial (80% SASA buried)
✓ Lipophilic contacts well-matched (94%)
✗ Moderate strain (9.1 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (3)
✗ Internal clashes (5)
Score
-24.162
kcal/mol
LE
-1.050
kcal/mol/HA
Fit Quality
-9.27
FQ (Leeson)
HAC
23
heavy atoms
MW
310
Da
LogP
2.40
cLogP
Interaction summary
HB 5
HY 24
PI 1
CLASH 1
Interaction summary
HB 5
HY 24
PI 1
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 | 0.106 | Score | -24.162 |
|---|---|---|---|
| Inter norm | -1.048 | Intra norm | -0.002 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 5 |
| Artifact reason | geometry warning; 5 clashes; 3 protein contact clashes | ||
| Residues |
ALA209
ALA67
ALA90
GLY66
LEU73
LYS211
LYS89
MET70
PRO212
PRO213
TYR210
TYR69
VAL88
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 9IFF | Contacts | 13 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA209
ARG74
ASN208
GLY214
GLY215
GLY85
LEU73
LYS211
MET70
PHE83
PRO212
PRO213
VAL88
| ||
| Current overlap | 7 | Native recall | 0.54 |
| Jaccard | 0.37 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
Protein summary
489 residues
| Protein target | T15 | Atoms | 7420 |
|---|---|---|---|
| Residues | 489 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:204 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 123 | 0.10592004599192299 | -1.04822 | -24.1621 | 5 | 13 | 7 | 0.54 | - | - | no | Current |
| 99 | 1.288652952551071 | -1.1661 | -23.8854 | 7 | 20 | 0 | 0.00 | - | - | no | Open |
| 107 | 1.412855325087305 | -1.07972 | -22.0499 | 6 | 11 | 0 | 0.00 | - | - | no | Open |
| 162 | 1.4926657424115972 | -0.90001 | -18.9506 | 3 | 9 | 0 | 0.00 | - | - | no | Open |
| 137 | 1.5191068721501768 | -0.899115 | -16.4714 | 7 | 14 | 0 | 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
-24.162kcal/mol
Ligand efficiency (LE)
-1.0505kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.272
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
310.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.40
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
9.15kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
88.14kcal/mol
Minimised FF energy
78.99kcal/mol
SASA & burial
✓ computed
SASA (unbound)
586.5Ų
Total solvent-accessible surface area of free ligand
BSA total
466.3Ų
Buried surface area upon binding
BSA apolar
437.3Ų
Hydrophobic contacts buried
BSA polar
29.0Ų
Polar contacts buried
Fraction buried
79.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
93.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3057.5Ų
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
4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1504.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)