Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
20.3 kcal/mol
Protein clashes
0
Internal clashes
15
Native overlap
contact recall 0.92, Jaccard 0.71
Reason: 15 internal clashes
15 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.727 kcal/mol/HA)
✓ Good fit quality (FQ -7.21)
✓ Deep burial (74% SASA buried)
✓ Lipophilic contacts well-matched (85%)
✗ High strain energy (20.3 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (15)
Score
-23.983
kcal/mol
LE
-0.727
kcal/mol/HA
Fit Quality
-7.21
FQ (Leeson)
HAC
33
heavy atoms
MW
464
Da
LogP
4.06
cLogP
Final rank
2.2263
rank score
Inter norm
-0.726
normalised
Contacts
16
H-bonds 2
Interaction summary
HBD 1
HBA 1
HY 8
PI 1
CLASH 0
Interaction summary
HBD 1
HBA 1
HY 8
PI 1
CLASH 0
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.
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.
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 | 12 | Native recall | 0.92 |
| Jaccard | 0.71 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 86 | 1.1010197118959768 | -0.782252 | -23.9087 | 2 | 19 | 0 | 0.00 | - | - | no | Open |
| 106 | 2.22631670315216 | -0.726009 | -23.9827 | 2 | 16 | 12 | 0.92 | - | - | no | Current |
| 125 | 3.644158530831586 | -0.870596 | -30.4366 | 2 | 17 | 0 | 0.00 | - | - | no | Open |
| 94 | 4.062856512566544 | -0.900248 | -28.3363 | 5 | 16 | 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
-23.983kcal/mol
Ligand efficiency (LE)
-0.7267kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.211
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
463.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.06
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
20.26kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
44.54kcal/mol
Minimised FF energy
24.28kcal/mol
SASA & burial
✓ computed
SASA (unbound)
789.8Ų
Total solvent-accessible surface area of free ligand
BSA total
585.6Ų
Buried surface area upon binding
BSA apolar
500.3Ų
Hydrophobic contacts buried
BSA polar
85.3Ų
Polar contacts buried
Fraction buried
74.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
85.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3161.2Ų
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
1522.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)