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
29.7 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.85, Jaccard 0.65
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.710 kcal/mol/HA)
✓ Good fit quality (FQ -6.91)
✓ Good H-bonds (4 bonds)
✓ Deep burial (70% SASA buried)
✓ Lipophilic contacts well-matched (72%)
✗ High strain energy (29.7 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (10)
Score
-21.996
kcal/mol
LE
-0.710
kcal/mol/HA
Fit Quality
-6.91
FQ (Leeson)
HAC
31
heavy atoms
MW
460
Da
LogP
2.69
cLogP
Final rank
4.8774
rank score
Inter norm
-0.746
normalised
Contacts
15
H-bonds 8
Interaction summary
HBD 3
HBA 1
HY 7
PI 3
CLASH 4
Interaction summary
HBD 3
HBA 1
HY 7
PI 3
CLASH 4
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.
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: 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 | 11 | Native recall | 0.85 |
| Jaccard | 0.65 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 302 | 0.8971350997771225 | -0.807855 | -20.869 | 4 | 21 | 0 | 0.00 | - | - | no | Open |
| 370 | 0.9210647889777489 | -0.875749 | -27.0837 | 6 | 20 | 0 | 0.00 | - | - | no | Open |
| 340 | 1.252813065356264 | -0.77723 | -24.1077 | 3 | 20 | 0 | 0.00 | - | - | no | Open |
| 329 | 1.522074512203647 | -0.723208 | -21.4941 | 6 | 12 | 0 | 0.00 | - | - | no | Open |
| 353 | 2.2704929493478354 | -0.823986 | -23.5041 | 4 | 19 | 0 | 0.00 | - | - | no | Open |
| 282 | 2.3565383036457663 | -0.839266 | -25.1335 | 6 | 19 | 0 | 0.00 | - | - | no | Open |
| 289 | 3.040071703780371 | -0.988061 | -31.4748 | 14 | 24 | 0 | 0.00 | - | - | no | Open |
| 285 | 3.1293627715196166 | -1.09642 | -30.3765 | 10 | 15 | 0 | 0.00 | - | - | no | Open |
| 418 | 3.533831568613022 | -0.797244 | -23.8892 | 10 | 16 | 0 | 0.00 | - | - | no | Open |
| 388 | 3.6343383937469538 | -0.749265 | -22.332 | 7 | 13 | 0 | 0.00 | - | - | no | Open |
| 262 | 4.143948027164196 | -0.952432 | -27.504 | 10 | 22 | 0 | 0.00 | - | - | no | Open |
| 322 | 4.563724517232619 | -0.858686 | -25.0504 | 13 | 18 | 0 | 0.00 | - | - | no | Open |
| 319 | 4.877370290226992 | -0.746215 | -21.9956 | 8 | 15 | 11 | 0.85 | - | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.996kcal/mol
Ligand efficiency (LE)
-0.7095kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.913
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
459.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.69
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
29.72kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-78.19kcal/mol
Minimised FF energy
-107.91kcal/mol
SASA & burial
✓ computed
SASA (unbound)
725.7Ų
Total solvent-accessible surface area of free ligand
BSA total
508.7Ų
Buried surface area upon binding
BSA apolar
368.7Ų
Hydrophobic contacts buried
BSA polar
140.0Ų
Polar contacts buried
Fraction buried
70.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
72.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3137.3Ų
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
1466.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)