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 medium
Native strong
SASA done
Strain ΔE
33.8 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.58, Jaccard 0.30, H-bond role recall 0.00
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.690 kcal/mol/HA)
✓ Good fit quality (FQ -6.27)
✓ Strong H-bond network (6 bonds)
✓ Deep burial (81% SASA buried)
✓ Lipophilic contacts well-matched (85%)
✗ Very high strain energy (33.8 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-17.243
kcal/mol
LE
-0.690
kcal/mol/HA
Fit Quality
-6.27
FQ (Leeson)
HAC
25
heavy atoms
MW
354
Da
LogP
2.02
cLogP
Interaction summary
HB 6
HY 18
PI 3
CLASH 2
Interaction summary
HB 6
HY 18
PI 3
CLASH 2
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
| Final rank | 3.048 | Score | -17.243 |
|---|---|---|---|
| Inter norm | -0.911 | Intra norm | 0.219 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 6 |
| Artifact reason | geometry warning; 6 clashes; 2 protein clashes; high strain Δ 33.8 | ||
| Residues |
ALA284
ARG228
ARG287
CYS375
GLY197
GLY229
GLY286
GLY376
HIS428
ILE199
ILE378
LEU227
LEU332
LEU377
PHE198
PHE230
SER364
THR374
| ||
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 | 7 | Native recall | 0.58 |
| Jaccard | 0.30 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 0 | HB residue recall | 0.00 |
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
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 37 | 0.004767659810388354 | -1.37861 | -30.4982 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 30 | 2.6969487096829448 | -1.26117 | -31.2387 | 12 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 26 | 3.0481352297410775 | -0.910607 | -17.2426 | 6 | 18 | 7 | 0.58 | 0.00 | - | no | Current |
| 15 | 3.230473428426704 | -0.987778 | -23.9638 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 32 | 3.8545254112429492 | -1.1403 | -20.7475 | 6 | 13 | 0 | 0.00 | 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
-17.243kcal/mol
Ligand efficiency (LE)
-0.6897kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.270
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
353.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.02
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
33.84kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-102.73kcal/mol
Minimised FF energy
-136.57kcal/mol
SASA & burial
✓ computed
SASA (unbound)
612.1Ų
Total solvent-accessible surface area of free ligand
BSA total
497.9Ų
Buried surface area upon binding
BSA apolar
425.4Ų
Hydrophobic contacts buried
BSA polar
72.6Ų
Polar contacts buried
Fraction buried
81.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
85.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-6495.7Ų
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
2086.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)