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
Weak or marginal quality
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
33.3 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.83, Jaccard 0.56
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.655 kcal/mol/HA)
✓ Good fit quality (FQ -6.25)
✓ Good H-bonds (5 bonds)
✓ Deep burial (75% SASA buried)
✓ Lipophilic contacts well-matched (84%)
✗ Very high strain energy (33.3 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (12)
Score
-18.990
kcal/mol
LE
-0.655
kcal/mol/HA
Fit Quality
-6.25
FQ (Leeson)
HAC
29
heavy atoms
MW
408
Da
LogP
3.67
cLogP
Interaction summary
HB 5
HY 24
PI 1
CLASH 1
Interaction summary
HB 5
HY 24
PI 1
CLASH 1
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
| Final rank | 3.157 | Score | -18.990 |
|---|---|---|---|
| Inter norm | -0.916 | Intra norm | 0.262 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 5 |
| Artifact reason | geometry warning; 12 clashes; 2 protein clashes; high strain Δ 33.3 | ||
| Residues |
ALA209
ALA77
ALA90
ARG74
ASP71
GLY85
LEU73
LYS211
LYS89
MET70
PHE83
PRO212
PRO213
TYR210
TYR69
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 | 10 | Native recall | 0.83 |
| Jaccard | 0.56 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 323 | 0.6813957279927266 | -1.06167 | -19.4935 | 10 | 12 | 0 | 0.00 | - | - | no | Open |
| 307 | 1.0464589408462037 | -1.07635 | -21.6753 | 9 | 22 | 0 | 0.00 | - | - | no | Open |
| 371 | 2.1930507818984033 | -0.719578 | -20.925 | 7 | 16 | 0 | 0.00 | - | - | no | Open |
| 440 | 3.156565364820583 | -0.91643 | -18.9903 | 5 | 16 | 10 | 0.83 | - | - | no | Current |
| 420 | 3.8152621832018965 | -0.931014 | -26.9895 | 5 | 14 | 0 | 0.00 | - | - | no | Open |
| 467 | 3.950885639121711 | -0.822251 | -21.0851 | 10 | 15 | 0 | 0.00 | - | - | no | Open |
| 361 | 4.047118682130805 | -1.0099 | -21.3506 | 14 | 16 | 0 | 0.00 | - | - | no | Open |
| 403 | 4.380419347645987 | -0.960354 | -19.9918 | 7 | 17 | 0 | 0.00 | - | - | no | Open |
| 330 | 4.487089281573849 | -1.0998 | -19.4414 | 9 | 20 | 0 | 0.00 | - | - | no | Open |
| 438 | 5.716213984919554 | -0.923264 | -19.2446 | 7 | 19 | 0 | 0.00 | - | - | no | Open |
| 365 | 5.933590350616897 | -1.0124 | -22.3953 | 7 | 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
-18.990kcal/mol
Ligand efficiency (LE)
-0.6548kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.251
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
407.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.67
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
33.25kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
107.77kcal/mol
Minimised FF energy
74.52kcal/mol
SASA & burial
✓ computed
SASA (unbound)
675.1Ų
Total solvent-accessible surface area of free ligand
BSA total
507.4Ų
Buried surface area upon binding
BSA apolar
425.8Ų
Hydrophobic contacts buried
BSA polar
81.6Ų
Polar contacts buried
Fraction buried
75.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
83.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3157.3Ų
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
1465.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)