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
13.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.69, Jaccard 0.45
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.865 kcal/mol/HA)
✓ Good fit quality (FQ -8.43)
✓ Deep burial (79% SASA buried)
✓ Lipophilic contacts well-matched (86%)
✗ Moderate strain (13.6 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-26.808
kcal/mol
LE
-0.865
kcal/mol/HA
Fit Quality
-8.43
FQ (Leeson)
HAC
31
heavy atoms
MW
451
Da
LogP
4.37
cLogP
Final rank
1.5323
rank score
Inter norm
-0.829
normalised
Contacts
16
H-bonds 4
Interaction summary
HBD 2
HY 12
PI 2
CLASH 1
Interaction summary
HBD 2
HY 12
PI 2
CLASH 1
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
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 | 0.45 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 571 | 1.2098133715681103 | -0.997101 | -23.8369 | 3 | 17 | 0 | 0.00 | - | - | no | Open |
| 613 | 1.5323237117207784 | -0.82876 | -26.8079 | 4 | 16 | 9 | 0.69 | - | - | no | Current |
| 582 | 1.6647641880883257 | -1.0271 | -27.9999 | 6 | 22 | 0 | 0.00 | - | - | no | Open |
| 589 | 2.9920200453650923 | -0.802366 | -19.5305 | 13 | 13 | 0 | 0.00 | - | - | no | Open |
| 595 | 3.0831126127619886 | -0.782078 | -19.6933 | 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
-26.808kcal/mol
Ligand efficiency (LE)
-0.8648kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.425
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
450.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.37
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
13.63kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
75.14kcal/mol
Minimised FF energy
61.51kcal/mol
SASA & burial
✓ computed
SASA (unbound)
730.9Ų
Total solvent-accessible surface area of free ligand
BSA total
574.4Ų
Buried surface area upon binding
BSA apolar
493.0Ų
Hydrophobic contacts buried
BSA polar
81.4Ų
Polar contacts buried
Fraction buried
78.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
85.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3084.5Ų
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
1532.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)