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 mixed
SASA done
Strain ΔE
17.3 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.54, Jaccard 0.41
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.946 kcal/mol/HA)
✓ Good fit quality (FQ -8.21)
✓ Good H-bonds (5 bonds)
✓ Deep burial (66% SASA buried)
✓ Lipophilic contacts well-matched (69%)
✗ Moderate strain (17.3 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-20.816
kcal/mol
LE
-0.946
kcal/mol/HA
Fit Quality
-8.21
FQ (Leeson)
HAC
22
heavy atoms
MW
319
Da
LogP
1.52
cLogP
Interaction summary
HB 5
HY 21
PI 1
CLASH 1
Interaction summary
HB 5
HY 21
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 | 2.572 | Score | -20.816 |
|---|---|---|---|
| Inter norm | -0.981 | Intra norm | 0.034 |
| Top1000 | no | Excluded | no |
| Contacts | 11 | H-bonds | 5 |
| Artifact reason | geometry warning; 8 clashes; 2 protein clashes | ||
| Residues |
CYS52
GLU18
GLY49
ILE339
LEU17
MET113
SER14
THR335
TRP21
TYR110
VAL53
| ||
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 | 0.41 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 625 | 0.24100520247146653 | -1.27438 | -24.4434 | 3 | 16 | 0 | 0.00 | - | - | no | Open |
| 644 | 2.5719416875077394 | -0.980501 | -20.8156 | 5 | 11 | 7 | 0.54 | - | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-20.816kcal/mol
Ligand efficiency (LE)
-0.9462kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.215
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
22HA
Physicochemical properties
Molecular weight
319.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.52
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.30kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
46.55kcal/mol
Minimised FF energy
29.26kcal/mol
SASA & burial
✓ computed
SASA (unbound)
542.9Ų
Total solvent-accessible surface area of free ligand
BSA total
360.6Ų
Buried surface area upon binding
BSA apolar
248.7Ų
Hydrophobic contacts buried
BSA polar
111.9Ų
Polar contacts buried
Fraction buried
66.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
69.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3028.9Ų
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
1473.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)