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
Weak
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native mixed
SASA done
Strain ΔE
27.4 kcal/mol
Protein clashes
0
Internal clashes
6
Native overlap
contact recall 0.54, Jaccard 0.39
Reason: 6 internal clashes
6 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.802 kcal/mol/HA)
✓ Good fit quality (FQ -7.08)
✓ Deep burial (68% SASA buried)
✓ Lipophilic contacts well-matched (74%)
✗ High strain energy (27.4 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-18.442
kcal/mol
LE
-0.802
kcal/mol/HA
Fit Quality
-7.08
FQ (Leeson)
HAC
23
heavy atoms
MW
327
Da
LogP
3.02
cLogP
Final rank
1.2498
rank score
Inter norm
-0.935
normalised
Contacts
12
H-bonds 3
Interaction summary
HBD 1
HBA 1
HY 5
PI 2
CLASH 0
Interaction summary
HBD 1
HBA 1
HY 5
PI 2
CLASH 0
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
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: strict.
| Name | 6RB5 | Contacts | 13 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ASP116
GLU18
GLY112
ILE106
LEU17
MET113
SER109
THR117
THR335
TRP21
TYR110
VAL53
VAL58
| ||
| Current overlap | 7 | Native recall | 0.54 |
| Jaccard | 0.39 | 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 | T18 | Atoms | 7550 |
|---|---|---|---|
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 387 | -0.09937709662755156 | -0.983193 | -22.0873 | 3 | 17 | 0 | 0.00 | - | - | no | Open |
| 407 | 0.22908774884999727 | -1.06452 | -22.8285 | 1 | 12 | 0 | 0.00 | - | - | no | Open |
| 479 | 1.2365209322926816 | -1.19068 | -24.6906 | 3 | 14 | 0 | 0.00 | - | - | no | Open |
| 435 | 1.249777940317059 | -0.934744 | -18.4415 | 3 | 12 | 7 | 0.54 | - | - | no | Current |
| 418 | 1.6960879108787925 | -1.1206 | -25.3729 | 3 | 16 | 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
-18.442kcal/mol
Ligand efficiency (LE)
-0.8018kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.077
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
327.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.02
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.44kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
41.85kcal/mol
Minimised FF energy
14.41kcal/mol
SASA & burial
✓ computed
SASA (unbound)
566.2Ų
Total solvent-accessible surface area of free ligand
BSA total
382.1Ų
Buried surface area upon binding
BSA apolar
284.3Ų
Hydrophobic contacts buried
BSA polar
97.8Ų
Polar contacts buried
Fraction buried
67.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
74.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3045.9Ų
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
1470.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)