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 (-1.398 kcal/mol/HA)
✓ Good fit quality (FQ -11.46)
✓ Strong H-bond network (10 bonds)
✗ Very high strain energy (23.6 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-26.561
kcal/mol
LE
-1.398
kcal/mol/HA
Fit Quality
-11.46
FQ (Leeson)
HAC
19
heavy atoms
MW
281
Da
LogP
-0.26
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 23.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 10
Hydrophobic 18
π–π 2
Clashes 7
Severe clashes 0
| Final rank | 2.6935284218398845 | Score | -26.5605 |
|---|---|---|---|
| Inter norm | -1.52753 | Intra norm | 0.129608 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 10 |
| Artifact reason | geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 20.3 | ||
| Residues | A:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE182;A:ILE45;A:MET53;A:NDP301;A:PHE56;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 | 10 | Native recall | 0.50 |
| Jaccard | 0.40 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 780 | 1.6672655543640795 | -1.23998 | -23.1456 | 5 | 17 | 1 | 0.05 | 0.00 | - | no | Open |
| 777 | 1.6965708734412432 | -1.23517 | -21.7515 | 6 | 16 | 1 | 0.05 | 0.00 | - | no | Open |
| 781 | 1.8906928894464419 | -1.09197 | -19.9071 | 5 | 15 | 1 | 0.05 | 0.00 | - | no | Open |
| 776 | 2.304870881100076 | -1.11334 | -19.2047 | 4 | 18 | 1 | 0.05 | 0.00 | - | no | Open |
| 779 | 2.471477842586724 | -1.3133 | -22.9835 | 5 | 17 | 1 | 0.05 | 0.00 | - | no | Open |
| 2213 | 2.6935284218398845 | -1.52753 | -26.5605 | 10 | 15 | 10 | 0.50 | 0.80 | - | no | Current |
| 2977 | 2.999848821334472 | -1.28108 | -23.2122 | 8 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2842 | 3.044306220626016 | -1.28783 | -23.0227 | 9 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 778 | 3.0735465059184444 | -1.1351 | -19.4137 | 4 | 18 | 1 | 0.05 | 0.00 | - | no | Open |
| 1228 | 3.4660925655787094 | -1.15702 | -21.0454 | 9 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 2843 | 4.102774056838751 | -1.06239 | -19.3621 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2212 | 4.536271520260471 | -1.39851 | -25.3729 | 8 | 14 | 10 | 0.50 | 0.80 | - | yes | Open |
| 1229 | 5.349675367715604 | -1.16101 | -21.6592 | 8 | 10 | 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
-26.561kcal/mol
Ligand efficiency (LE)
-1.3979kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.458
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
281.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.26
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
23.62kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
5.48kcal/mol
Minimised FF energy
-18.14kcal/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.