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
Likely artefact or unreliable pose
Binding weak
Geometry low
Native strong
SASA done
Strain ΔE
96.3 kcal/mol
Protein clashes
0
Internal clashes
0
Native overlap
contact recall 1.00, Jaccard 1.00
Reason: strain 96.3 kcal/mol
strain ΔE 96.3 kcal/mol
46% of hydrophobic surface appears solvent-exposed (16/35 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Good burial (45% SASA buried)
✓ Lipophilic contacts well-matched (96%)
✗ Extreme strain energy (96.3 kcal/mol)
✗ No H-bonds detected
HAC
44
heavy atoms
MW
611
Da
LogP
0.27
cLogP
Contacts
12
H-bonds 0
Interaction summary
HB 0
HY 5
PI 0
CLASH 0
Interaction summary
HB 0
HY 5
PI 0
CLASH 0
HBD/HBA · H-bonds (geometric)
No hbd/hba · h-bonds (geometric) detected for this pose.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
No clash · clashes detected for this pose.
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| 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 | 12 | Native recall | 1.00 |
| Jaccard | 1.00 | RMSD | 0.00 Å |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| - ★ Native | - | - | - | 0 | 12 | 12 | 1.00 | - | 0.00 Å | no | Current |
| - | - | - | - | 0 | 13 | 0 | 0.00 | - | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Heavy atom count
44HA
Physicochemical properties
Molecular weight
610.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.27
Lipinski: ≤ 5
Rotatable bonds
14
Conformational strain (MMFF94s)
Strain energy (ΔE)
96.31kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
76.93kcal/mol
Minimised FF energy
-19.37kcal/mol
SASA & burial
✓ computed
SASA (unbound)
959.0Ų
Total solvent-accessible surface area of free ligand
BSA total
431.7Ų
Buried surface area upon binding
BSA apolar
414.4Ų
Hydrophobic contacts buried
BSA polar
17.4Ų
Polar contacts buried
Fraction buried
45.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
96.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3537.3Ų
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
1442.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)