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
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.927 kcal/mol/HA)
✓ Good fit quality (FQ -8.31)
✓ Good H-bonds (5 bonds)
✗ High strain energy (10.2 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-22.258
kcal/mol
LE
-0.927
kcal/mol/HA
Fit Quality
-8.31
FQ (Leeson)
HAC
24
heavy atoms
MW
319
Da
LogP
2.43
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 10.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 3
Clashes 7
Severe clashes 0
| Final rank | 3.2981704070445255 | Score | -22.2575 |
|---|---|---|---|
| Inter norm | -1.02469 | Intra norm | 0.0972905 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 5 |
| Artifact reason | geometry warning; 9 clashes; 7 protein contact clashes | ||
| Residues | A:ALA32;A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:TRP47;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 | 0.43 | RMSD | - |
| H-bond strict | 3 | Strict recall | 0.43 |
| H-bond same residue+role | 2 | Role recall | 0.40 |
| H-bond same residue | 2 | Residue recall | 0.40 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 126 | 1.8435112218976308 | -0.690515 | -14.2963 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 184 | 2.317576996818913 | -1.01479 | -23.7757 | 4 | 17 | 16 | 0.80 | 0.20 | - | no | Open |
| 125 | 2.9008582012742403 | -0.723463 | -17.1359 | 3 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 180 | 3.030401403393202 | -0.887044 | -19.2768 | 2 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 185 | 3.2981704070445255 | -1.02469 | -22.2575 | 5 | 13 | 10 | 0.50 | 0.40 | - | no | Current |
| 141 | 3.51589567129302 | -1.29654 | -30.1623 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 138 | 4.402206773601835 | -1.36817 | -32.1481 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 140 | 3.504500720696464 | -1.19584 | -28.5885 | 4 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 186 | 3.851229187743746 | -0.936971 | -21.1673 | 4 | 16 | 16 | 0.80 | 0.60 | - | yes | Open |
| 183 | 4.801963500332432 | -1.03119 | -21.904 | 4 | 10 | 7 | 0.35 | 0.20 | - | yes | Open |
| 127 | 5.619031412901554 | -0.995798 | -20.4897 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 178 | 6.6742764884020795 | -0.986924 | -21.9731 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 187 | 6.921103547064138 | -1.08084 | -26.0882 | 4 | 16 | 16 | 0.80 | 0.20 | - | yes | Open |
| 179 | 7.274016823255133 | -0.903788 | -18.9904 | 3 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 139 | 54.913698566729934 | -1.09349 | -26.5244 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 182 | 55.1737873814679 | -1.04352 | -21.1082 | 6 | 15 | 15 | 0.75 | 0.60 | - | yes | Open |
| 124 | 55.950361766477734 | -0.878313 | -19.9266 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 177 | 58.9496774163436 | -0.831588 | -18.8583 | 4 | 19 | 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
-22.258kcal/mol
Ligand efficiency (LE)
-0.9274kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.311
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
319.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.43
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
10.23kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
45.26kcal/mol
Minimised FF energy
35.03kcal/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.