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 mixed
SASA done
Strain ΔE
9.3 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.33, Jaccard 0.19, H-bond role recall 0.00
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.032 kcal/mol/HA)
✓ Good fit quality (FQ -8.63)
✓ Strong H-bond network (8 bonds)
✓ Deep burial (79% SASA buried)
✓ Lipophilic contacts well-matched (75%)
✗ Moderate strain (9.3 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (11)
Score
-20.631
kcal/mol
LE
-1.032
kcal/mol/HA
Fit Quality
-8.63
FQ (Leeson)
HAC
20
heavy atoms
MW
270
Da
LogP
2.58
cLogP
Interaction summary
HB 8
HY 13
PI 1
CLASH 1
Interaction summary
HB 8
HY 13
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 | 4.109 | Score | -20.631 |
|---|---|---|---|
| Inter norm | -1.134 | Intra norm | 0.102 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 8 |
| Artifact reason | geometry warning; 11 clashes; 3 protein clashes | ||
| Residues |
ALA284
ARG287
ARG331
ASP330
GLY195
GLY197
GLY286
ILE199
ILE288
LEU332
MET333
PHE198
SER200
| ||
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 | 4 | Native recall | 0.33 |
| Jaccard | 0.19 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 0 | HB residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 71 | -0.6425912787373339 | -1.5364 | -30.9434 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 69 | 1.694537518369985 | -1.21538 | -22.0621 | 6 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 59 | 2.771198386423646 | -1.45638 | -28.5775 | 8 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 80 | 3.406183505862583 | -1.22511 | -24.0434 | 7 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 45 | 3.6208123248314377 | -1.33156 | -25.6337 | 11 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 75 | 4.1092730997855105 | -1.13353 | -20.6307 | 8 | 13 | 4 | 0.33 | 0.00 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-20.631kcal/mol
Ligand efficiency (LE)
-1.0315kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.632
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
20HA
Physicochemical properties
Molecular weight
270.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.58
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
9.30kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
69.14kcal/mol
Minimised FF energy
59.83kcal/mol
SASA & burial
✓ computed
SASA (unbound)
459.9Ų
Total solvent-accessible surface area of free ligand
BSA total
363.8Ų
Buried surface area upon binding
BSA apolar
273.4Ų
Hydrophobic contacts buried
BSA polar
90.4Ų
Polar contacts buried
Fraction buried
79.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
75.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-6297.1Ų
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
2102.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)