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
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.454 kcal/mol/HA)
✓ Good fit quality (FQ -4.82)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (35.0 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-19.500
kcal/mol
LE
-0.454
kcal/mol/HA
Fit Quality
-4.82
FQ (Leeson)
HAC
43
heavy atoms
MW
602
Da
LogP
5.07
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 35.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 24
π–π 3
Clashes 18
Severe clashes 0
| Final rank | 10.773278844478433 | Score | -19.5005 |
|---|---|---|---|
| Inter norm | -0.547189 | Intra norm | 0.0936902 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 4 |
| Artifact reason | geometry warning; 21 clashes; 18 protein contact clashes; high strain Δ 41.4 | ||
| Residues | A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:SER44;A:SER86;A:THR83;A:VAL87 | ||
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 | 12 | Native recall | 0.60 |
| Jaccard | 0.50 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 183 | 5.387499765091102 | -0.445838 | -21.9402 | 1 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 177 | 6.419617103379667 | -0.428919 | -16.8141 | 3 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 179 | 6.857077245144877 | -0.491315 | -18.6128 | 3 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 287 | 10.773278844478433 | -0.547189 | -19.5005 | 4 | 16 | 12 | 0.60 | 0.20 | - | no | Current |
| 180 | 57.434866999748294 | -0.422485 | -17.9876 | 2 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 285 | 10.220014194693826 | -0.485907 | -16.9188 | 2 | 14 | 12 | 0.60 | 0.20 | - | yes | Open |
| 284 | 10.262117288182628 | -0.697159 | -27.8016 | 3 | 18 | 14 | 0.70 | 0.20 | - | yes | Open |
| 178 | 57.902131558057945 | -0.467181 | -15.7119 | 6 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 182 | 58.41845885231413 | -0.338607 | -13.9156 | 3 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 176 | 58.905503850093744 | -0.511703 | -18.8363 | 2 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 181 | 59.27256112388008 | -0.480704 | -15.1847 | 1 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 280 | 59.500333992523814 | -0.449625 | -18.6246 | 2 | 19 | 14 | 0.70 | 0.20 | - | yes | Open |
| 283 | 59.715657803823824 | -0.621342 | -24.9099 | 3 | 18 | 16 | 0.80 | 0.20 | - | yes | Open |
| 281 | 60.75977422122872 | -0.494045 | -16.7876 | 2 | 17 | 12 | 0.60 | 0.20 | - | yes | Open |
| 282 | 61.8704921917718 | -0.53851 | -23.2696 | 2 | 19 | 13 | 0.65 | 0.20 | - | yes | Open |
| 286 | 63.8619445221105 | -0.583095 | -14.2429 | 2 | 19 | 15 | 0.75 | 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
-19.500kcal/mol
Ligand efficiency (LE)
-0.4535kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.820
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
43HA
Physicochemical properties
Molecular weight
601.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.07
Lipinski: ≤ 5
Rotatable bonds
13
Conformational strain (MMFF94s)
Strain energy (ΔE)
35.01kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
85.55kcal/mol
Minimised FF energy
50.53kcal/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.