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
Weak or marginal quality
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
29.7 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 0.86, H-bond role recall 1.00
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.799 kcal/mol/HA)
✓ Good fit quality (FQ -7.46)
✓ Good H-bonds (3 bonds)
✓ Deep burial (79% SASA buried)
✓ Lipophilic contacts well-matched (90%)
✗ High strain energy (29.7 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (13)
Score
-21.582
kcal/mol
LE
-0.799
kcal/mol/HA
Fit Quality
-7.46
FQ (Leeson)
HAC
27
heavy atoms
MW
361
Da
LogP
3.22
cLogP
Final rank
2.4363
rank score
Inter norm
-0.849
normalised
Contacts
14
H-bonds 3
Interaction summary
HBD 1
HBA 2
HY 5
PI 1
CLASH 2
Interaction summary
HBD 1
HBA 2
HY 5
PI 1
CLASH 2
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 | 5S9T | Contacts | 12 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA365
ARG228
ARG331
GLY229
LEU332
LEU334
MET333
PHE198
PHE230
SER364
THR374
VAL366
| ||
| Current overlap | 12 | Native recall | 1.00 |
| Jaccard | 0.86 | RMSD | - |
| HB strict | 1 | Strict recall | 1.00 |
| HB same residue+role | 1 | HB role recall | 1.00 |
| HB same residue | 1 | HB residue recall | 1.00 |
Protein summary
1033 residues
| Protein target | T17 | Atoms | 15160 |
|---|---|---|---|
| Residues | 1033 | Chains | 2 |
| Residue summary | VAL:1536; LEU:1387; LYS:1386; ILE:1064; GLU:900; THR:868; ARG:816; PHE:800; ALA:780; ASN:700; PRO:686; GLY:672; SER:616; TYR:588; ASP:528; MET:408 | ||
Receptor context
2 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 2
Excluded HETATM 0
Kept cofactors / ions
A:FAD501
B:FAD501
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
-21.582kcal/mol
Ligand efficiency (LE)
-0.7993kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.457
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
361.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.22
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
29.74kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
53.24kcal/mol
Minimised FF energy
23.49kcal/mol
SASA & burial
✓ computed
SASA (unbound)
643.9Ų
Total solvent-accessible surface area of free ligand
BSA total
507.4Ų
Buried surface area upon binding
BSA apolar
454.1Ų
Hydrophobic contacts buried
BSA polar
53.2Ų
Polar contacts buried
Fraction buried
78.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
89.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-6566.2Ų
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
8063.1Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
2061.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)