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 strong
SASA done
Strain ΔE
13.7 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.69, Jaccard 0.56
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.753 kcal/mol/HA)
✓ Good fit quality (FQ -6.94)
✓ Strong H-bond network (7 bonds)
✓ Deep burial (68% SASA buried)
✓ Lipophilic contacts well-matched (78%)
✗ Moderate strain (13.7 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-19.587
kcal/mol
LE
-0.753
kcal/mol/HA
Fit Quality
-6.94
FQ (Leeson)
HAC
26
heavy atoms
MW
352
Da
LogP
0.38
cLogP
Final rank
5.7271
rank score
Inter norm
-0.795
normalised
Contacts
12
H-bonds 8
Interaction summary
HBD 5
HBA 2
HY 5
PI 1
CLASH 2
Interaction summary
HBD 5
HBA 2
HY 5
PI 1
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 4.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| 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 | 0.56 | 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 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 295 | 0.6848745770730704 | -0.992809 | -21.5063 | 5 | 18 | 0 | 0.00 | - | - | no | Open |
| 236 | 1.380950836095837 | -1.01859 | -24.4746 | 3 | 21 | 0 | 0.00 | - | - | no | Open |
| 295 | 1.8295021937022387 | -1.25182 | -24.5663 | 9 | 18 | 0 | 0.00 | - | - | no | Open |
| 214 | 2.5703367368996966 | -1.33185 | -30.4746 | 8 | 19 | 0 | 0.00 | - | - | no | Open |
| 291 | 4.193386414552068 | -0.751105 | -17.9194 | 9 | 8 | 0 | 0.00 | - | - | no | Open |
| 268 | 5.7271341078999916 | -0.794776 | -19.5866 | 8 | 12 | 9 | 0.69 | - | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-19.587kcal/mol
Ligand efficiency (LE)
-0.7533kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.941
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
352.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.38
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
13.72kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
117.52kcal/mol
Minimised FF energy
103.80kcal/mol
SASA & burial
✓ computed
SASA (unbound)
615.3Ų
Total solvent-accessible surface area of free ligand
BSA total
415.2Ų
Buried surface area upon binding
BSA apolar
323.5Ų
Hydrophobic contacts buried
BSA polar
91.6Ų
Polar contacts buried
Fraction buried
67.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
77.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3083.0Ų
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
1480.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)