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 (-0.596 kcal/mol/HA)
✓ Good fit quality (FQ -5.97)
✓ Strong H-bond network (6 bonds)
✗ Very high strain energy (42.6 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-20.276
kcal/mol
LE
-0.596
kcal/mol/HA
Fit Quality
-5.97
FQ (Leeson)
HAC
34
heavy atoms
MW
461
Da
LogP
3.08
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 42.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 24
π–π 3
Clashes 18
Severe clashes 1
| Final rank | 10.168211503698725 | Score | -20.2765 |
|---|---|---|---|
| Inter norm | -0.753227 | Intra norm | 0.156859 |
| Top1000 | no | Excluded | yes |
| Contacts | 19 | H-bonds | 6 |
| Artifact reason | excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 40.4 | ||
| Residues | A:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:TYR162;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 | 16 | Native recall | 0.80 |
| Jaccard | 0.70 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.29 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1672 | 6.553287637562716 | -0.469225 | -14.31 | 2 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2374 | 7.0277155750997125 | -0.801565 | -19.3286 | 5 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1128 | 8.279679784249446 | -1.10835 | -35.3116 | 9 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 2389 | 8.932020653140293 | -0.72534 | -20.9136 | 6 | 18 | 14 | 0.70 | 0.80 | - | no | Open |
| 2375 | 7.998985302388609 | -0.680797 | -19.3308 | 5 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2377 | 8.293207856549127 | -0.73836 | -18.1077 | 6 | 23 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2378 | 8.720141502228294 | -0.68369 | -21.8797 | 4 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1670 | 8.782437359823664 | -0.50038 | -15.2619 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1132 | 9.271157550842759 | -1.09843 | -28.4821 | 6 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1671 | 9.338314851942613 | -0.525663 | -12.6315 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2376 | 9.555464824002463 | -0.77606 | -18.368 | 6 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2388 | 9.83579067852548 | -0.735619 | -17.9182 | 4 | 16 | 13 | 0.65 | 0.20 | - | yes | Open |
| 1127 | 10.032142465531289 | -0.811542 | -19.6774 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2390 | 10.168211503698725 | -0.753227 | -20.2765 | 6 | 19 | 16 | 0.80 | 0.20 | - | yes | Current |
| 1130 | 10.277260042986192 | -0.912664 | -19.3283 | 6 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2391 | 10.535621536011838 | -0.713232 | -23.5757 | 7 | 15 | 13 | 0.65 | 0.40 | - | yes | Open |
| 1669 | 11.267807890877943 | -0.628624 | -16.1568 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1131 | 12.024236004679132 | -0.721658 | -17.7021 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1129 | 14.93735397991637 | -1.11311 | -25.0349 | 9 | 17 | 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
-20.276kcal/mol
Ligand efficiency (LE)
-0.5964kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.967
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
461.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.08
Lipinski: ≤ 5
Rotatable bonds
10
Conformational strain (MMFF94s)
Strain energy (ΔE)
42.61kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
113.99kcal/mol
Minimised FF energy
71.38kcal/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.