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
18.2 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.83, Jaccard 0.43, H-bond role recall 1.00
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.580 kcal/mol/HA)
✓ Good fit quality (FQ -6.10)
✓ Good H-bonds (4 bonds)
✓ Deep burial (84% SASA buried)
✓ Lipophilic contacts well-matched (92%)
✗ Moderate strain (18.2 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (25)
Score
-23.792
kcal/mol
LE
-0.580
kcal/mol/HA
Fit Quality
-6.10
FQ (Leeson)
HAC
41
heavy atoms
MW
541
Da
LogP
5.65
cLogP
Interaction summary
HB 4
HY 24
PI 5
CLASH 3
Interaction summary
HB 4
HY 24
PI 5
CLASH 3
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 | 4.036 | Score | -23.792 |
|---|---|---|---|
| Inter norm | -0.600 | Intra norm | 0.020 |
| Top1000 | no | Excluded | no |
| Contacts | 21 | H-bonds | 4 |
| Artifact reason | geometry warning; 25 clashes; 1 protein clash | ||
| Residues |
ALA284
ARG228
ARG287
ARG331
ASP231
GLY197
GLY229
GLY286
GLY376
HIS428
ILE199
ILE285
ILE378
LEU227
LEU332
LEU334
MET333
PHE198
PHE230
SER364
THR374
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 5S9T | Contacts | 12 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA365
ARG228
ARG331
GLY229
LEU332
LEU334
MET333
PHE198
PHE230
SER364
THR374
VAL366
| ||
| Current overlap | 10 | Native recall | 0.83 |
| Jaccard | 0.43 | RMSD | - |
| HB strict | 1 | Strict recall | 1.00 |
| HB same residue+role | 1 | HB role recall | 1.00 |
| HB same residue | 1 | HB residue recall | 1.00 |
Protein summary
1033 residues
| Protein target | T17 | Atoms | 15160 |
|---|---|---|---|
| Residues | 1033 | Chains | 2 |
| Residue summary | VAL:1536; LEU:1387; LYS:1386; ILE:1064; GLU:900; THR:868; ARG:816; PHE:800; ALA:780; ASN:700; PRO:686; GLY:672; SER:616; TYR:588; ASP:528; MET:408 | ||
Receptor context
2 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 2
Excluded HETATM 0
Kept cofactors / ions
A:FAD501
B: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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 77 | 2.0118570697338822 | -0.680695 | -22.2353 | 1 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 72 | 2.042884377801323 | -0.641846 | -24.1189 | 0 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 61 | 2.1949413175310615 | -0.507118 | -15.2226 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 47 | 3.552709512306892 | -0.563454 | -18.4579 | 3 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 72 | 4.036056587384694 | -0.600365 | -23.7922 | 4 | 21 | 10 | 0.83 | 1.00 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.792kcal/mol
Ligand efficiency (LE)
-0.5803kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.097
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
41HA
Physicochemical properties
Molecular weight
540.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.65
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
18.16kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
98.64kcal/mol
Minimised FF energy
80.48kcal/mol
SASA & burial
✓ computed
SASA (unbound)
826.1Ų
Total solvent-accessible surface area of free ligand
BSA total
693.5Ų
Buried surface area upon binding
BSA apolar
638.6Ų
Hydrophobic contacts buried
BSA polar
54.9Ų
Polar contacts buried
Fraction buried
84.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
92.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-6756.4Ų
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
8063.1Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
2053.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)