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 (-1.035 kcal/mol/HA)
✓ Good fit quality (FQ -9.53)
✓ Strong H-bond network (9 bonds)
✗ Very high strain energy (30.8 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-26.900
kcal/mol
LE
-1.035
kcal/mol/HA
Fit Quality
-9.53
FQ (Leeson)
HAC
26
heavy atoms
MW
398
Da
LogP
2.82
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 30.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 9
Hydrophobic 21
π–π 1
Clashes 11
Severe clashes 0
| Final rank | 5.3903963332693134 | Score | -26.9003 |
|---|---|---|---|
| Inter norm | -1.12903 | Intra norm | 0.0944032 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 9 |
| Artifact reason | geometry warning; 7 clashes; 11 protein contact clashes; high strain Δ 37.6 | ||
| Residues | A:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:PRO88;A:SER44;A:SER86;A:TRP47;A:TYR162;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 | 12 | Native recall | 0.60 |
| Jaccard | 0.48 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 892 | 3.2988337319335175 | -1.18431 | -27.6171 | 11 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1106 | 4.436589892722038 | -0.967078 | -23.6974 | 6 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 2148 | 5.135210682550175 | -1.0215 | -23.725 | 8 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2236 | 5.3903963332693134 | -1.12903 | -26.9003 | 9 | 17 | 12 | 0.60 | 0.80 | - | no | Current |
| 1437 | 6.096250678033801 | -0.767572 | -19.165 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1107 | 5.473862115949724 | -0.908072 | -22.1797 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2146 | 5.959474014948972 | -1.05705 | -26.1512 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 893 | 6.150430914412864 | -1.13929 | -24.8106 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2147 | 6.234395493646846 | -1.09509 | -24.6491 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2145 | 6.447290327972496 | -0.998942 | -25.3971 | 7 | 18 | 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
-26.900kcal/mol
Ligand efficiency (LE)
-1.0346kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.532
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
397.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.82
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
30.82kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-16.16kcal/mol
Minimised FF energy
-46.99kcal/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.