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 medium
Native mixed
SASA done
Strain ΔE
12.7 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.50, Jaccard 0.30
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.847 kcal/mol/HA)
✓ Good fit quality (FQ -7.80)
✓ Strong H-bond network (8 bonds)
✓ Deep burial (66% SASA buried)
✓ Lipophilic contacts well-matched (77%)
✗ Moderate strain (12.7 kcal/mol)
✗ Geometry warnings
Score
-22.017
kcal/mol
LE
-0.847
kcal/mol/HA
Fit Quality
-7.80
FQ (Leeson)
HAC
26
heavy atoms
MW
350
Da
LogP
2.45
cLogP
Interaction summary
HB 8
HY 16
PI 0
CLASH 3
Interaction summary
HB 8
HY 16
PI 0
CLASH 3
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 | 2.443 | Score | -22.017 |
|---|---|---|---|
| Inter norm | -0.972 | Intra norm | 0.125 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 8 |
| Artifact reason | geometry warning; 4 clashes; 1 protein clash | ||
| Residues |
ALA209
ALA90
ASN208
ASN91
GLY214
GLY215
LYS211
LYS89
MET70
PRO187
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 | 0.30 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 232 | 0.22512664578509115 | -0.982056 | -23.3495 | 2 | 18 | 0 | 0.00 | - | - | no | Open |
| 203 | 0.6142823023382752 | -1.00213 | -23.6948 | 7 | 19 | 0 | 0.00 | - | - | no | Open |
| 285 | 1.1222800013457437 | -0.984396 | -22.608 | 4 | 16 | 0 | 0.00 | - | - | no | Open |
| 238 | 1.9179388927226144 | -1.20382 | -29.2649 | 8 | 16 | 0 | 0.00 | - | - | no | Open |
| 234 | 2.1949120016563737 | -1.18622 | -28.0822 | 8 | 16 | 0 | 0.00 | - | - | no | Open |
| 341 | 2.442548170009624 | -0.972273 | -22.0173 | 8 | 14 | 6 | 0.50 | - | - | no | Current |
| 213 | 2.9637696841486436 | -1.24057 | -28.6769 | 16 | 24 | 0 | 0.00 | - | - | no | Open |
| 167 | 3.258232707517787 | -1.05416 | -24.6519 | 12 | 18 | 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
-22.017kcal/mol
Ligand efficiency (LE)
-0.8468kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.802
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
350.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.45
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
12.68kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
41.15kcal/mol
Minimised FF energy
28.47kcal/mol
SASA & burial
✓ computed
SASA (unbound)
621.8Ų
Total solvent-accessible surface area of free ligand
BSA total
408.9Ų
Buried surface area upon binding
BSA apolar
314.6Ų
Hydrophobic contacts buried
BSA polar
94.2Ų
Polar contacts buried
Fraction buried
65.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
76.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3111.4Ų
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
1464.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)