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
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native mixed
SASA done
Strain ΔE
17.0 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.50, Jaccard 0.33
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.035 kcal/mol/HA)
✓ Good fit quality (FQ -8.99)
✓ Strong H-bond network (9 bonds)
✓ Deep burial (71% SASA buried)
✓ Lipophilic contacts well-matched (65%)
✗ Moderate strain (17.0 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-22.777
kcal/mol
LE
-1.035
kcal/mol/HA
Fit Quality
-8.99
FQ (Leeson)
HAC
22
heavy atoms
MW
322
Da
LogP
0.40
cLogP
Interaction summary
HB 9
HY 14
PI 0
CLASH 1
Interaction summary
HB 9
HY 14
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 | 3.585 | Score | -22.777 |
|---|---|---|---|
| Inter norm | -1.046 | Intra norm | 0.011 |
| Top1000 | no | Excluded | no |
| Contacts | 12 | H-bonds | 9 |
| Artifact reason | geometry warning; 8 clashes; 3 protein clashes | ||
| Residues |
ALA209
ALA90
ASN208
GLY214
GLY215
LYS211
LYS89
MET70
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 | 6 | Native recall | 0.50 |
| Jaccard | 0.33 | 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
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 309 | 0.232933138949205 | -1.24137 | -25.3727 | 6 | 13 | 0 | 0.00 | - | - | no | Open |
| 289 | 1.7718411418244264 | -1.05343 | -18.1033 | 8 | 20 | 0 | 0.00 | - | - | no | Open |
| 331 | 1.8318489626621886 | -0.948695 | -19.7272 | 6 | 10 | 0 | 0.00 | - | - | no | Open |
| 380 | 3.585498242654742 | -1.0463 | -22.7772 | 9 | 12 | 6 | 0.50 | - | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.777kcal/mol
Ligand efficiency (LE)
-1.0353kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.989
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
22HA
Physicochemical properties
Molecular weight
322.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.40
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.01kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-145.42kcal/mol
Minimised FF energy
-162.43kcal/mol
SASA & burial
✓ computed
SASA (unbound)
538.9Ų
Total solvent-accessible surface area of free ligand
BSA total
383.7Ų
Buried surface area upon binding
BSA apolar
250.3Ų
Hydrophobic contacts buried
BSA polar
133.4Ų
Polar contacts buried
Fraction buried
71.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
65.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2979.2Ų
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
1454.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)