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 (-0.649 kcal/mol/HA)
✓ Good fit quality (FQ -6.38)
✗ Very high strain energy (27.4 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-20.760
kcal/mol
LE
-0.649
kcal/mol/HA
Fit Quality
-6.38
FQ (Leeson)
HAC
32
heavy atoms
MW
475
Da
LogP
3.78
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 27.4 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 1
Clashes 13
Severe clashes 2
| Final rank | 58.67929402755901 | Score | -20.7597 |
|---|---|---|---|
| Inter norm | -0.781213 | Intra norm | 0.132472 |
| Top1000 | no | Excluded | yes |
| Contacts | 19 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 15 clashes; 2 protein clashes | ||
| Residues | A:ALA32;A:ASP52;A:GLU43;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR180;A:THR83;A:VAL156;A:VAL30;A:VAL31;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 | 17 | Native recall | 0.85 |
| Jaccard | 0.77 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.14 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 911 | 3.28212585080371 | -0.464422 | -14.556 | 2 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 955 | 3.41986828203709 | -0.775874 | -24.2002 | 0 | 20 | 17 | 0.85 | 0.00 | - | no | Open |
| 910 | 3.7811810184138266 | -0.465799 | -14.5043 | 2 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 746 | 3.9092122471539077 | -0.528601 | -14.6552 | 1 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 909 | 3.913689556569143 | -0.551457 | -18.5656 | 1 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 744 | 4.391479998870725 | -0.650554 | -18.1005 | 2 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 1103 | 4.539778637786404 | -0.707267 | -21.9306 | 2 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 747 | 5.2426007962111365 | -0.537275 | -12.5725 | 2 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 956 | 5.315681713377635 | -0.849662 | -25.4041 | 0 | 20 | 16 | 0.80 | 0.00 | - | no | Open |
| 1101 | 5.633438956740092 | -0.737804 | -21.8692 | 3 | 14 | 1 | 0.05 | 0.00 | - | no | Open |
| 1104 | 6.073538714598687 | -0.696198 | -17.2604 | 3 | 15 | 1 | 0.05 | 0.00 | - | no | Open |
| 912 | 54.93484532902622 | -0.4982 | -14.0944 | 2 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1102 | 55.204244254502605 | -0.767597 | -22.8323 | 2 | 17 | 1 | 0.05 | 0.00 | - | no | Open |
| 954 | 7.458471852044997 | -0.75739 | -18.7466 | 0 | 19 | 16 | 0.80 | 0.00 | - | yes | Open |
| 745 | 55.40874057995131 | -0.495628 | -14.8019 | 2 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 953 | 58.67929402755901 | -0.781213 | -20.7597 | 1 | 19 | 17 | 0.85 | 0.20 | - | yes | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-20.760kcal/mol
Ligand efficiency (LE)
-0.6487kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.380
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
32HA
Physicochemical properties
Molecular weight
474.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.78
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.42kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
160.44kcal/mol
Minimised FF energy
133.03kcal/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.