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
7.2 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.69, Jaccard 0.53
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Low conformational strain (7.2 kcal/mol)
✓ Excellent LE (-0.889 kcal/mol/HA)
✓ Good fit quality (FQ -8.08)
✓ Good H-bonds (3 bonds)
✓ Deep burial (77% SASA buried)
✓ Lipophilic contacts well-matched (99%)
✗ Geometry warnings
✗ Minor protein-contact clashes (4)
✗ Internal clashes (6)
Score
-22.217
kcal/mol
LE
-0.889
kcal/mol/HA
Fit Quality
-8.08
FQ (Leeson)
HAC
25
heavy atoms
MW
462
Da
LogP
4.57
cLogP
Interaction summary
HB 3
HY 24
PI 0
CLASH 2
Interaction summary
HB 3
HY 24
PI 0
CLASH 2
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
| Final rank | 0.464 | Score | -22.217 |
|---|---|---|---|
| Inter norm | -0.989 | Intra norm | 0.100 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 3 |
| Artifact reason | geometry warning; 6 clashes; 4 protein contact clashes | ||
| Residues |
ALA209
ALA90
ARG74
ASN208
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 | 9 | Native recall | 0.69 |
| Jaccard | 0.53 | 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
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.217kcal/mol
Ligand efficiency (LE)
-0.8887kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.079
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
462.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.57
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
7.19kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
58.22kcal/mol
Minimised FF energy
51.03kcal/mol
SASA & burial
✓ computed
SASA (unbound)
628.9Ų
Total solvent-accessible surface area of free ligand
BSA total
484.9Ų
Buried surface area upon binding
BSA apolar
481.2Ų
Hydrophobic contacts buried
BSA polar
3.7Ų
Polar contacts buried
Fraction buried
77.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
99.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3073.8Ų
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
1556.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)