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
Reject
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
77.2 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.75, Jaccard 0.41, H-bond role recall 0.00
Reason: strain 77.2 kcal/mol
strain ΔE 77.2 kcal/mol
3 protein-contact clashes
3 intramolecular clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.763 kcal/mol/HA)
✓ Good fit quality (FQ -7.36)
✓ Strong H-bond network (8 bonds)
✓ Deep burial (80% SASA buried)
✓ Lipophilic contacts well-matched (65%)
✗ Extreme strain energy (77.2 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (13)
Score
-22.898
kcal/mol
LE
-0.763
kcal/mol/HA
Fit Quality
-7.36
FQ (Leeson)
HAC
30
heavy atoms
MW
449
Da
LogP
2.29
cLogP
Interaction summary
HB 8
HY 19
PI 2
CLASH 3
Interaction summary
HB 8
HY 19
PI 2
CLASH 3
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 | 4.518 | Score | -22.898 |
|---|---|---|---|
| Inter norm | -0.767 | Intra norm | 0.004 |
| Top1000 | no | Excluded | no |
| Contacts | 19 | H-bonds | 8 |
| Artifact reason | geometry warning; 13 clashes; 2 protein clashes; high strain Δ 77.1 | ||
| Residues |
ALA363
ALA365
ARG331
ARG361
CYS375
GLY376
HIS359
HIS428
ILE378
LEU332
LEU334
LEU377
PHE198
PHE230
SER364
THR360
THR374
VAL362
VAL366
| ||
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 | 9 | Native recall | 0.75 |
| Jaccard | 0.41 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 384 | 3.1039717613822893 | -0.8633 | -20.012 | 6 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 400 | 3.7507393839839507 | -0.757969 | -21.205 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 275 | 4.170842463368245 | -1.11837 | -31.6463 | 11 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 354 | 4.5183442959439075 | -0.767024 | -22.898 | 8 | 19 | 9 | 0.75 | 0.00 | - | no | Current |
| 300 | 4.737490085015 | -0.873053 | -26.3743 | 7 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 260 | 5.222776416382882 | -0.824041 | -21.1816 | 12 | 16 | 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
-22.898kcal/mol
Ligand efficiency (LE)
-0.7633kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.363
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
448.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.29
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
77.19kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-35.80kcal/mol
Minimised FF energy
-112.99kcal/mol
SASA & burial
✓ computed
SASA (unbound)
654.9Ų
Total solvent-accessible surface area of free ligand
BSA total
526.5Ų
Buried surface area upon binding
BSA apolar
343.2Ų
Hydrophobic contacts buried
BSA polar
183.3Ų
Polar contacts buried
Fraction buried
80.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
65.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-6449.9Ų
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
2054.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)