Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
py3Dmol interaction viewer
Left: interactive complex viewer. Right: clickable PLIP-like interaction summary. Clicking an interaction thickens and highlights it in the 3D view.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.327 kcal/mol/HA)
✓ Good fit quality (FQ -10.63)
✓ Strong H-bond network (7 bonds)
✗ High strain energy (15.1 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-23.880
kcal/mol
LE
-1.327
kcal/mol/HA
Fit Quality
-10.63
FQ (Leeson)
HAC
18
heavy atoms
MW
264
Da
LogP
-0.24
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 15.1 kcal/mol
Interaction summary
Collapsible panels
H-bonds 7
Hydrophobic 22
π–π 2
Clashes 7
Severe clashes 2
| Final rank | 5.6133045479670125 | Score | -23.8801 |
|---|---|---|---|
| Inter norm | -1.48264 | Intra norm | 0.155964 |
| Top1000 | no | Excluded | yes |
| Contacts | 15 | H-bonds | 7 |
| Artifact reason | excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 31.8 | ||
| Residues | A:ALA32;A:ARG48;A:ASP52;A:ILE182;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:THR180;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49 | ||
Protein summary
225 residues
| Protein target | T03 | Atoms | 3428 |
|---|---|---|---|
| Residues | 225 | Chains | 2 |
| Residue summary | LEU:380; ARG:360; VAL:272; LYS:264; ALA:240; GLU:240; PRO:224; PHE:180; THR:154; ILE:152; SER:132; TYR:126; GLN:119; ASN:98; GLY:84; NDP:74 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 3CL9 | Contacts | 20 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 9 |
| IFP residues | A:ALA32; A:ARG97; A:ASP52; A:ILE45; A:LEU94; A:LYS57; A:MET53; A:NDP301; A:PHE56; A:PHE91; A:PRO88; A:SER86; A:THR180; A:THR54; A:THR83; A:TYR162; A:VAL156; A:VAL30; A:VAL31; A:VAL87 | ||
| Current overlap | 11 | Native recall | 0.55 |
| Jaccard | 0.46 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.29 |
| H-bond same residue+role | 1 | Role recall | 0.20 |
| H-bond same residue | 1 | Residue recall | 0.20 |
Hydrogen bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
Hydrophobic contacts
Clashes
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB role recall | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2452 | 2.5148712084685547 | -1.20166 | -21.6426 | 3 | 11 | 8 | 0.40 | 0.20 | - | no | Open |
| 2456 | 2.6447929011567632 | -1.02544 | -19.0872 | 4 | 9 | 6 | 0.30 | 0.20 | - | no | Open |
| 2457 | 3.257310860120608 | -1.03964 | -20.6812 | 4 | 11 | 8 | 0.40 | 0.20 | - | no | Open |
| 2453 | 3.2166978590524518 | -1.01978 | -20.6956 | 3 | 9 | 5 | 0.25 | 0.20 | - | yes | Open |
| 2450 | 5.6133045479670125 | -1.48264 | -23.8801 | 7 | 15 | 11 | 0.55 | 0.20 | - | yes | Current |
| 2455 | 5.657097965469607 | -1.119 | -19.1678 | 5 | 13 | 10 | 0.50 | 0.20 | - | yes | Open |
| 2454 | 54.652230694665164 | -1.27649 | -21.7449 | 7 | 15 | 11 | 0.55 | 0.20 | - | yes | Open |
| 2451 | 55.32927481296768 | -1.35645 | -19.4467 | 5 | 16 | 12 | 0.60 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.880kcal/mol
Ligand efficiency (LE)
-1.3267kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.632
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
18HA
Physicochemical properties
Molecular weight
264.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.24
Lipinski: ≤ 5
Rotatable bonds
2
Conformational strain (MMFF94s)
Strain energy (ΔE)
15.11kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
69.79kcal/mol
Minimised FF energy
54.68kcal/mol
SASA & burial (FreeSASA)
not yet run
SASA has not been computed yet for this pose. Queue a background recompute to populate FreeSASA burial metrics without blocking the page.