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 (-0.625 kcal/mol/HA)
✓ Good fit quality (FQ -6.20)
✗ Very high strain energy (47.2 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-20.621
kcal/mol
LE
-0.625
kcal/mol/HA
Fit Quality
-6.20
FQ (Leeson)
HAC
33
heavy atoms
MW
449
Da
LogP
0.99
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 47.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 2
Clashes 7
Severe clashes 0
| Final rank | 54.257382565238736 | Score | -20.6207 |
|---|---|---|---|
| Inter norm | -0.733489 | Intra norm | 0.108619 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 2 |
| Artifact reason | geometry warning; 13 clashes; 7 protein contact clashes | ||
| Residues | A:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:SER86;A:THR83;A:TRP47;A:TYR162;A:VAL156;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 | 0.65 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1218 | 4.1655289606503 | -0.583111 | -18.9445 | 0 | 18 | 13 | 0.65 | 0.00 | - | no | Open |
| 1208 | 4.245088081081415 | -0.742427 | -21.0004 | 0 | 20 | 17 | 0.85 | 0.00 | - | no | Open |
| 1220 | 4.334903144818666 | -0.713989 | -21.6211 | 0 | 16 | 13 | 0.65 | 0.00 | - | no | Open |
| 1213 | 4.912980044821811 | -0.64429 | -15.9817 | 1 | 18 | 18 | 0.90 | 0.00 | - | no | Open |
| 1212 | 5.247845136868994 | -0.744958 | -24.0227 | 0 | 21 | 18 | 0.90 | 0.00 | - | no | Open |
| 1210 | 5.350468381300738 | -0.684804 | -21.236 | 1 | 16 | 15 | 0.75 | 0.00 | - | no | Open |
| 1206 | 5.599820267196792 | -0.803975 | -23.5794 | 1 | 18 | 15 | 0.75 | 0.00 | - | no | Open |
| 1205 | 5.8744517236142375 | -0.72987 | -19.6265 | 1 | 19 | 16 | 0.80 | 0.00 | - | no | Open |
| 1217 | 5.993356919768181 | -0.647051 | -14.8501 | 0 | 19 | 15 | 0.75 | 0.00 | - | no | Open |
| 1209 | 54.257382565238736 | -0.733489 | -20.6207 | 2 | 18 | 15 | 0.75 | 0.20 | - | no | Current |
| 1215 | 54.58629682881559 | -0.633102 | -16.776 | 1 | 14 | 10 | 0.50 | 0.00 | - | no | Open |
| 1211 | 55.17884644168271 | -0.526374 | -16.0552 | 0 | 17 | 14 | 0.70 | 0.00 | - | no | Open |
| 1216 | 54.65037430092991 | -0.631752 | -18.2557 | 0 | 16 | 13 | 0.65 | 0.00 | - | yes | Open |
| 1219 | 55.569135615807774 | -0.742284 | -20.9769 | 0 | 21 | 18 | 0.90 | 0.00 | - | yes | Open |
| 1214 | 56.32934327176525 | -0.692181 | -19.2367 | 0 | 21 | 17 | 0.85 | 0.00 | - | yes | Open |
| 1207 | 57.682708603174575 | -0.73034 | -23.3602 | 0 | 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
-20.621kcal/mol
Ligand efficiency (LE)
-0.6249kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.200
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
448.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.99
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
47.23kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
263.20kcal/mol
Minimised FF energy
215.97kcal/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.