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 (-1.369 kcal/mol/HA)
✓ Good fit quality (FQ -11.22)
✓ Strong H-bond network (8 bonds)
✗ High strain energy (16.2 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-26.010
kcal/mol
LE
-1.369
kcal/mol/HA
Fit Quality
-11.22
FQ (Leeson)
HAC
19
heavy atoms
MW
281
Da
LogP
-0.56
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 16.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 8
Hydrophobic 15
π–π 1
Clashes 13
Severe clashes 2
| Final rank | 6.793531304660815 | Score | -26.0099 |
|---|---|---|---|
| Inter norm | -1.42105 | Intra norm | 0.0521018 |
| Top1000 | no | Excluded | yes |
| Contacts | 14 | H-bonds | 8 |
| Artifact reason | excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 20.3 | ||
| Residues | A:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE45;A:MET53;A:NDP301;A:PHE56;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 | 10 | Native recall | 0.50 |
| Jaccard | 0.42 | RMSD | - |
| H-bond strict | 4 | Strict recall | 0.57 |
| H-bond same residue+role | 4 | Role recall | 0.80 |
| H-bond same residue | 4 | Residue recall | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 829 | 1.2807310471076065 | -1.62516 | -29.8488 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 830 | 1.8739866326937267 | -1.58687 | -28.627 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1122 | 2.5099889893324385 | -1.35166 | -24.7621 | 11 | 18 | 1 | 0.05 | 0.00 | - | no | Open |
| 2214 | 2.521084402156935 | -1.51737 | -27.3765 | 9 | 15 | 10 | 0.50 | 0.80 | - | no | Open |
| 2845 | 2.648125492870427 | -1.19415 | -20.2293 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 654 | 2.9467682920117726 | -1.4099 | -25.1999 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2978 | 3.043854102892444 | -1.26937 | -21.4516 | 9 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 831 | 3.0497083982874926 | -1.68268 | -30.4204 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 653 | 3.3021318406056075 | -1.27364 | -22.7689 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2844 | 3.3519690484556217 | -1.25392 | -19.5039 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2215 | 3.356163655914087 | -1.13645 | -20.5341 | 6 | 14 | 13 | 0.65 | 0.60 | - | no | Open |
| 2979 | 4.640939591310978 | -0.985435 | -18.12 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1123 | 6.448465276160986 | -1.3296 | -21.2029 | 12 | 18 | 1 | 0.05 | 0.00 | - | yes | Open |
| 2216 | 6.793531304660815 | -1.42105 | -26.0099 | 8 | 14 | 10 | 0.50 | 0.80 | - | yes | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-26.010kcal/mol
Ligand efficiency (LE)
-1.3689kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.221
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
281.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.56
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
16.16kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-5.58kcal/mol
Minimised FF energy
-21.73kcal/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.