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
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native mixed
SASA done
Strain ΔE
17.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.42, Jaccard 0.31
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.080 kcal/mol/HA)
✓ Good fit quality (FQ -9.38)
✓ Good burial (65% SASA buried)
✓ Lipophilic contacts well-matched (90%)
✗ Moderate strain (17.1 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-23.758
kcal/mol
LE
-1.080
kcal/mol/HA
Fit Quality
-9.38
FQ (Leeson)
HAC
22
heavy atoms
MW
356
Da
LogP
3.42
cLogP
Interaction summary
HB 2
HY 18
PI 0
CLASH 1
Interaction summary
HB 2
HY 18
PI 0
CLASH 1
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
| Final rank | 2.485 | Score | -23.758 |
|---|---|---|---|
| Inter norm | -1.051 | Intra norm | -0.029 |
| Top1000 | no | Excluded | no |
| Contacts | 9 | H-bonds | 2 |
| Artifact reason | geometry warning; 6 clashes; 2 protein clashes | ||
| Residues |
ALA90
GLY214
GLY215
LYS211
LYS89
PRO212
PRO213
TYR210
VAL88
| ||
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 | 5 | Native recall | 0.42 |
| Jaccard | 0.31 | RMSD | - |
| 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
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.758kcal/mol
Ligand efficiency (LE)
-1.0799kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.376
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
22HA
Physicochemical properties
Molecular weight
356.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.42
Lipinski: ≤ 5
Rotatable bonds
1
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.05kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
114.08kcal/mol
Minimised FF energy
97.02kcal/mol
SASA & burial
✓ computed
SASA (unbound)
508.7Ų
Total solvent-accessible surface area of free ligand
BSA total
330.2Ų
Buried surface area upon binding
BSA apolar
298.1Ų
Hydrophobic contacts buried
BSA polar
32.1Ų
Polar contacts buried
Fraction buried
64.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
90.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3000.8Ų
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
1507.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)