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 high
Native strong
SASA done
Strain ΔE
28.7 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.69, Jaccard 0.50
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.774 kcal/mol/HA)
✓ Good fit quality (FQ -7.13)
✓ Strong H-bond network (9 bonds)
✓ Deep burial (72% SASA buried)
✓ Lipophilic contacts well-matched (76%)
✗ High strain energy (28.7 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-20.114
kcal/mol
LE
-0.774
kcal/mol/HA
Fit Quality
-7.13
FQ (Leeson)
HAC
26
heavy atoms
MW
397
Da
LogP
1.85
cLogP
Interaction summary
HB 9
HY 19
PI 3
CLASH 2
Interaction summary
HB 9
HY 19
PI 3
CLASH 2
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 | 4.168 | Score | -20.114 |
|---|---|---|---|
| Inter norm | -0.789 | Intra norm | 0.016 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 9 |
| Artifact reason | geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 28.7 | ||
| Residues |
ASN22
ASP116
GLU18
GLY112
GLY13
GLY49
ILE339
LEU17
MET113
SER109
SER14
THR335
TRP21
TYR110
| ||
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 | 9 | Native recall | 0.69 |
| Jaccard | 0.50 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 268 | 0.5548080490475088 | -1.05187 | -27.106 | 10 | 13 | 0 | 0.00 | - | - | no | Open |
| 279 | 1.180288750449507 | -1.28782 | -33.7615 | 10 | 14 | 0 | 0.00 | - | - | no | Open |
| 294 | 1.9988238547277395 | -0.906193 | -23.2893 | 3 | 20 | 0 | 0.00 | - | - | no | Open |
| 359 | 2.152413258275727 | -1.00215 | -26.0228 | 6 | 18 | 0 | 0.00 | - | - | no | Open |
| 280 | 2.219226374857256 | -1.1531 | -31.621 | 13 | 22 | 0 | 0.00 | - | - | no | Open |
| 342 | 3.847482739549202 | -1.0664 | -27.24 | 9 | 11 | 0 | 0.00 | - | - | no | Open |
| 308 | 4.168474970978635 | -0.789172 | -20.1145 | 9 | 14 | 9 | 0.69 | - | - | no | Current |
| 331 | 4.964185718646357 | -0.908116 | -24.267 | 11 | 15 | 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
-20.114kcal/mol
Ligand efficiency (LE)
-0.7736kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.128
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
397.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.85
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
28.74kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-93.38kcal/mol
Minimised FF energy
-122.12kcal/mol
SASA & burial
✓ computed
SASA (unbound)
645.8Ų
Total solvent-accessible surface area of free ligand
BSA total
463.3Ų
Buried surface area upon binding
BSA apolar
353.7Ų
Hydrophobic contacts buried
BSA polar
109.6Ų
Polar contacts buried
Fraction buried
71.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
76.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3079.7Ų
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
1459.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)