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
51.5 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.92, Jaccard 0.55
Reason: strain 51.5 kcal/mol
strain ΔE 51.5 kcal/mol
1 protein-contact clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.535 kcal/mol/HA)
✓ Good fit quality (FQ -5.63)
✓ Good H-bonds (5 bonds)
✓ Deep burial (68% SASA buried)
✓ Lipophilic contacts well-matched (85%)
✗ Extreme strain energy (51.5 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (14)
Score
-21.955
kcal/mol
LE
-0.535
kcal/mol/HA
Fit Quality
-5.63
FQ (Leeson)
HAC
41
heavy atoms
MW
560
Da
LogP
4.89
cLogP
Interaction summary
HB 5
HY 24
PI 1
CLASH 1
Interaction summary
HB 5
HY 24
PI 1
CLASH 1
| Final rank | 3.827 | Score | -21.955 |
|---|---|---|---|
| Inter norm | -0.561 | Intra norm | 0.026 |
| Top1000 | no | Excluded | no |
| Contacts | 19 | H-bonds | 5 |
| Artifact reason | geometry warning; 14 clashes; 2 protein clashes; high strain Δ 49.8 | ||
| Residues |
ALA209
ALA77
ALA90
ARG74
ASP84
GLU82
GLY85
LEU73
LYS211
LYS89
MET70
PHE83
PRO212
PRO213
SER76
SER86
TRP81
TYR210
VAL88
| ||
Protein summary
493 residues
| Protein target | T16 | Atoms | 7551 |
|---|---|---|---|
| Residues | 493 | 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:276; MET:221 | ||
Receptor context
1 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 1
Excluded HETATM 0
Kept cofactors / ions
A:FAD501
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 6RB5 | Contacts | 12 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA90
ARG74
GLY85
LEU73
LYS89
MET70
PHE83
PRO212
PRO213
SER86
SER87
VAL88
| ||
| Current overlap | 11 | Native recall | 0.92 |
| Jaccard | 0.55 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 259 | 1.9112823406497645 | -0.61835 | -20.835 | 8 | 15 | 0 | 0.00 | - | - | no | Open |
| 263 | 3.2150630446791273 | -0.61661 | -25.6406 | 6 | 24 | 0 | 0.00 | - | - | no | Open |
| 369 | 3.5556749477823884 | -0.615241 | -22.2717 | 6 | 20 | 0 | 0.00 | - | - | no | Open |
| 342 | 3.8265450347153354 | -0.56122 | -21.9549 | 5 | 19 | 11 | 0.92 | - | - | no | Current |
| 171 | 3.8667762534557513 | -0.774095 | -32.8776 | 10 | 17 | 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
-21.955kcal/mol
Ligand efficiency (LE)
-0.5355kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.627
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
41HA
Physicochemical properties
Molecular weight
559.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.89
Lipinski: ≤ 5
Rotatable bonds
12
Conformational strain (MMFF94s)
Strain energy (ΔE)
51.55kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
116.40kcal/mol
Minimised FF energy
64.85kcal/mol
SASA & burial
✓ computed
SASA (unbound)
884.3Ų
Total solvent-accessible surface area of free ligand
BSA total
600.2Ų
Buried surface area upon binding
BSA apolar
508.5Ų
Hydrophobic contacts buried
BSA polar
91.7Ų
Polar contacts buried
Fraction buried
67.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
84.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3383.4Ų
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
4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1466.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)