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 (-0.850 kcal/mol/HA)
✓ Good fit quality (FQ -8.28)
✓ Strong H-bond network (6 bonds)
✗ Very high strain energy (31.8 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-26.337
kcal/mol
LE
-0.850
kcal/mol/HA
Fit Quality
-8.28
FQ (Leeson)
HAC
31
heavy atoms
MW
449
Da
LogP
1.75
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 31.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 24
π–π 3
Clashes 17
Severe clashes 2
| Final rank | 11.066798145749036 | Score | -26.3369 |
|---|---|---|---|
| Inter norm | -0.915104 | Intra norm | 0.065528 |
| Top1000 | no | Excluded | yes |
| Contacts | 18 | H-bonds | 6 |
| Artifact reason | excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 39.6 | ||
| Residues | A:ALA32;A:ARG97;A:ASP52;A:CYS155;A:GLY157;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31 | ||
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 | 15 | Native recall | 0.75 |
| Jaccard | 0.65 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2260 | 3.14724019652826 | -1.0551 | -30.9043 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 3196 | 5.136048579167499 | -0.838335 | -25.9744 | 9 | 17 | 11 | 0.55 | 0.20 | - | no | Open |
| 3197 | 5.20097195670882 | -0.790917 | -23.0209 | 7 | 19 | 17 | 0.85 | 0.40 | - | no | Open |
| 2350 | 5.289250349822516 | -0.729055 | -21.2511 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 3195 | 5.65514558211459 | -0.756831 | -22.2178 | 7 | 18 | 17 | 0.85 | 0.40 | - | no | Open |
| 3848 | 6.0038341976356175 | -0.708854 | -20.9839 | 5 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 3192 | 6.441102399968017 | -0.781816 | -18.9861 | 4 | 18 | 16 | 0.80 | 0.00 | - | no | Open |
| 2262 | 6.573297377882593 | -1.00816 | -28.0678 | 10 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2347 | 5.799412740118183 | -0.654159 | -21.6442 | 2 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3847 | 5.973366932852875 | -0.58464 | -20.0479 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3845 | 6.25126610515658 | -0.631851 | -18.3829 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2257 | 6.25577237216327 | -0.822481 | -27.7997 | 9 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2351 | 6.36804630650511 | -0.78397 | -20.7853 | 6 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3189 | 6.685156210348343 | -0.907207 | -23.191 | 10 | 19 | 17 | 0.85 | 0.60 | - | yes | Open |
| 3846 | 6.874571387630934 | -0.781668 | -24.4719 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2344 | 7.1076617645969264 | -0.804197 | -21.4019 | 6 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2348 | 7.259781782254329 | -0.861067 | -23.541 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2261 | 7.31427310274013 | -0.799045 | -22.9378 | 11 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3849 | 7.557501610212481 | -0.693437 | -19.4445 | 4 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2258 | 7.610238480029024 | -0.939095 | -26.5492 | 11 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3193 | 8.306322092320112 | -0.855063 | -25.5864 | 10 | 17 | 16 | 0.80 | 0.80 | - | yes | Open |
| 2256 | 8.3135838803556 | -1.03687 | -31.3613 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2346 | 8.314327223036223 | -0.771748 | -22.8533 | 6 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2345 | 8.496407969022366 | -0.622338 | -13.2632 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2343 | 8.572586830463608 | -0.684448 | -15.7137 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2352 | 8.812489062965827 | -0.741111 | -22.8108 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2259 | 9.30343687597112 | -0.951859 | -26.8278 | 13 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3194 | 9.453107082248735 | -0.843129 | -21.3432 | 9 | 14 | 10 | 0.50 | 0.20 | - | yes | Open |
| 3191 | 10.080694715660417 | -0.843022 | -24.0197 | 9 | 18 | 16 | 0.80 | 0.60 | - | yes | Open |
| 2349 | 10.669423560542398 | -0.741851 | -18.6963 | 5 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3198 | 11.066798145749036 | -0.915104 | -26.3369 | 6 | 18 | 15 | 0.75 | 0.80 | - | yes | Current |
| 2255 | 11.533976230474154 | -1.0013 | -22.1458 | 10 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3190 | 11.88710757828361 | -1.06286 | -27.943 | 11 | 15 | 10 | 0.50 | 0.20 | - | yes | Open |
| 3843 | 12.32323272879669 | -0.687477 | -19.949 | 7 | 12 | 1 | 0.05 | 0.00 | - | yes | Open |
| 3850 | 13.342214058473285 | -0.584575 | -15.4364 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3844 | 13.847472298375893 | -0.765176 | -21.43 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-26.337kcal/mol
Ligand efficiency (LE)
-0.8496kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.277
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
449.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.75
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
31.79kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
67.85kcal/mol
Minimised FF energy
36.07kcal/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.