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 (-0.604 kcal/mol/HA)
✓ Good fit quality (FQ -6.19)
✗ Very high strain energy (31.8 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-22.362
kcal/mol
LE
-0.604
kcal/mol/HA
Fit Quality
-6.19
FQ (Leeson)
HAC
37
heavy atoms
MW
502
Da
LogP
2.91
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 31.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 2
Clashes 9
Severe clashes 0
| Final rank | 55.885010971957115 | Score | -22.3624 |
|---|---|---|---|
| Inter norm | -0.582837 | Intra norm | -0.0215535 |
| Top1000 | no | Excluded | no |
| Contacts | 19 | H-bonds | 2 |
| Artifact reason | geometry warning; 18 clashes; 9 protein contact clashes | ||
| Residues | A:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR180;A:TRP47;A:TYR162;A:VAL30;A:VAL31;A:VAL49;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 | 15 | Native recall | 0.75 |
| Jaccard | 0.62 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 838 | 5.746295082926722 | -0.633659 | -23.7415 | 1 | 18 | 14 | 0.70 | 0.00 | - | no | Open |
| 846 | 6.228836469128684 | -0.665054 | -22.3963 | 1 | 21 | 17 | 0.85 | 0.00 | - | no | Open |
| 839 | 6.278877418186959 | -0.630413 | -22.2368 | 0 | 21 | 16 | 0.80 | 0.00 | - | no | Open |
| 837 | 54.50402717537393 | -0.61119 | -23.4132 | 1 | 20 | 16 | 0.80 | 0.00 | - | no | Open |
| 845 | 55.39038238999504 | -0.668459 | -27.5837 | 1 | 19 | 15 | 0.75 | 0.00 | - | no | Open |
| 835 | 55.58333334181339 | -0.67306 | -24.6555 | 2 | 19 | 18 | 0.90 | 0.00 | - | no | Open |
| 848 | 55.60494141037207 | -0.65039 | -22.9969 | 1 | 16 | 14 | 0.70 | 0.00 | - | no | Open |
| 833 | 55.79342338456338 | -0.660432 | -24.3608 | 0 | 15 | 11 | 0.55 | 0.00 | - | no | Open |
| 841 | 55.885010971957115 | -0.582837 | -22.3624 | 2 | 19 | 15 | 0.75 | 0.00 | - | no | Current |
| 844 | 56.21962285007319 | -0.666799 | -22.8698 | 1 | 16 | 14 | 0.70 | 0.00 | - | no | Open |
| 842 | 57.14577171923913 | -0.61889 | -22.7723 | 1 | 18 | 16 | 0.80 | 0.00 | - | yes | Open |
| 834 | 57.18630119595892 | -0.605467 | -27.3099 | 1 | 14 | 11 | 0.55 | 0.00 | - | yes | Open |
| 840 | 58.14268712580174 | -0.62168 | -21.774 | 0 | 21 | 16 | 0.80 | 0.00 | - | yes | Open |
| 847 | 59.013361746090695 | -0.679696 | -24.0484 | 2 | 13 | 10 | 0.50 | 0.20 | - | yes | Open |
| 836 | 59.589240734367785 | -0.572322 | -24.6522 | 1 | 14 | 12 | 0.60 | 0.00 | - | yes | Open |
| 843 | 60.850392885450226 | -0.603725 | -15.3959 | 1 | 20 | 16 | 0.80 | 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
-22.362kcal/mol
Ligand efficiency (LE)
-0.6044kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.188
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
37HA
Physicochemical properties
Molecular weight
501.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.91
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
31.76kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
166.29kcal/mol
Minimised FF energy
134.53kcal/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.