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 (-1.266 kcal/mol/HA)
✓ Good fit quality (FQ -11.35)
✓ Strong H-bond network (10 bonds)
✗ Very high strain energy (24.5 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-30.395
kcal/mol
LE
-1.266
kcal/mol/HA
Fit Quality
-11.35
FQ (Leeson)
HAC
24
heavy atoms
MW
364
Da
LogP
3.09
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 24.5 kcal/mol
Interaction summary
Collapsible panels
H-bonds 10
Hydrophobic 24
π–π 1
Clashes 4
Severe clashes 0
| Final rank | 3.1225749605738837 | Score | -30.3948 |
|---|---|---|---|
| Inter norm | -1.2316 | Intra norm | -0.0348495 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 10 |
| Artifact reason | geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 25.1 | ||
| Residues | A:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE45;A:MET53;A:NDP301;A:PHE55;A:PHE56;A:THR180;A:TRP47;A:TYR162;A:TYR178;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 | 11 | Native recall | 0.55 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 514 | 3.1225749605738837 | -1.2316 | -30.3948 | 10 | 17 | 11 | 0.55 | 0.80 | - | no | Current |
| 513 | 4.199704213015665 | -1.31498 | -30.1723 | 8 | 17 | 11 | 0.55 | 0.80 | - | no | Open |
| 147 | 4.707055286748198 | -0.713226 | -16.9731 | 4 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 342 | 4.764137351182391 | -1.17025 | -30.8053 | 8 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 340 | 4.860760566575231 | -1.16884 | -25.2625 | 7 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 575 | 4.867226381151449 | -0.716238 | -16.5363 | 6 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 511 | 4.893061446364197 | -1.31444 | -30.0878 | 7 | 17 | 11 | 0.55 | 0.80 | - | no | Open |
| 146 | 5.396235171926832 | -0.772602 | -16.9951 | 4 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 145 | 5.555211082660297 | -0.776961 | -15.6789 | 4 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 574 | 7.1184215629651675 | -0.871672 | -21.7874 | 6 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 144 | 55.21398991276847 | -0.773692 | -17.5705 | 4 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 512 | 55.26043892889386 | -1.14784 | -21.3159 | 9 | 20 | 17 | 0.85 | 0.80 | - | yes | Open |
| 341 | 57.87811255701455 | -1.10471 | -23.01 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 339 | 59.77774067304024 | -1.1023 | -23.0579 | 5 | 14 | 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
-30.395kcal/mol
Ligand efficiency (LE)
-1.2665kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.350
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
364.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.09
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
24.53kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-128.43kcal/mol
Minimised FF energy
-152.96kcal/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.