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
Weak
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native mixed
SASA done
Strain ΔE
32.6 kcal/mol
Protein clashes
2
Internal clashes
14
Native overlap
contact recall 0.54, Jaccard 0.30
Reason: 14 internal clashes
2 protein-contact clashes
14 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.627 kcal/mol/HA)
✓ Good fit quality (FQ -6.10)
✓ Good H-bonds (5 bonds)
✓ Deep burial (75% SASA buried)
✓ Lipophilic contacts well-matched (83%)
✗ Very high strain energy (32.6 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (2)
✗ Many internal clashes (14)
Score
-19.424
kcal/mol
LE
-0.627
kcal/mol/HA
Fit Quality
-6.10
FQ (Leeson)
HAC
31
heavy atoms
MW
418
Da
LogP
2.44
cLogP
Interaction summary
HB 5
HY 24
PI 2
CLASH 0
Interaction summary
HB 5
HY 24
PI 2
CLASH 0
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
No clash · clashes detected for this pose.
| Final rank | 1.178 | Score | -19.424 |
|---|---|---|---|
| Inter norm | -0.814 | Intra norm | 0.166 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 5 |
| Artifact reason | geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 28.5 | ||
| Residues |
ALA209
ALA67
ALA77
ALA90
ARG74
GLU82
GLY66
GLY85
LEU73
LYS89
MET70
PHE83
SER76
TRP81
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 | 0.30 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 71 | 1.1759533906402064 | -1.22786 | -32.6251 | 8 | 18 | 0 | 0.00 | - | - | no | Open |
| 54 | 1.1778610915356442 | -0.81352 | -19.4244 | 5 | 17 | 7 | 0.54 | - | - | no | Current |
| 71 | 1.3825379105424664 | -1.01868 | -27.8464 | 8 | 22 | 0 | 0.00 | - | - | no | Open |
| 60 | 1.4227548049252554 | -1.01128 | -28.6914 | 7 | 21 | 0 | 0.00 | - | - | no | Open |
| 61 | 1.7842339039670483 | -1.27976 | -33.3386 | 10 | 17 | 0 | 0.00 | - | - | no | Open |
| 38 | 2.126142591967099 | -1.19299 | -35.0453 | 6 | 13 | 0 | 0.00 | - | - | no | Open |
| 53 | 2.190687321645587 | -0.904928 | -26.0653 | 11 | 19 | 0 | 0.00 | - | - | no | Open |
| 53 | 2.472479417561934 | -1.00203 | -26.5687 | 7 | 14 | 0 | 0.00 | - | - | no | Open |
| 67 | 2.6760790575527027 | -0.781912 | -21.9531 | 8 | 17 | 0 | 0.00 | - | - | no | Open |
| 45 | 3.2910631889048396 | -0.758947 | -22.1326 | 4 | 16 | 0 | 0.00 | - | - | no | Open |
| 69 | 3.363591324814485 | -0.834928 | -21.868 | 8 | 19 | 0 | 0.00 | - | - | no | Open |
| 57 | 4.092520790999872 | -0.859113 | -19.9507 | 4 | 16 | 0 | 0.00 | - | - | no | Open |
| 48 | 4.661712050862162 | -0.912308 | -27.3911 | 12 | 20 | 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
-19.424kcal/mol
Ligand efficiency (LE)
-0.6266kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.104
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
418.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.44
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
32.58kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
58.38kcal/mol
Minimised FF energy
25.80kcal/mol
SASA & burial
✓ computed
SASA (unbound)
739.2Ų
Total solvent-accessible surface area of free ligand
BSA total
554.0Ų
Buried surface area upon binding
BSA apolar
460.5Ų
Hydrophobic contacts buried
BSA polar
93.5Ų
Polar contacts buried
Fraction buried
74.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
83.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3122.6Ų
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
4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1513.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)