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.
✓ Good LE (-0.379 kcal/mol/HA)
✓ Good fit quality (FQ -3.88)
✗ Very high strain energy (42.9 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-14.027
kcal/mol
LE
-0.379
kcal/mol/HA
Fit Quality
-3.88
FQ (Leeson)
HAC
37
heavy atoms
MW
503
Da
LogP
1.88
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 42.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 0
Clashes 8
Severe clashes 1
| Final rank | 57.40752138557653 | Score | -14.0268 |
|---|---|---|---|
| Inter norm | -0.566931 | Intra norm | 0.187829 |
| Top1000 | no | Excluded | yes |
| Contacts | 20 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 20 clashes; 1 protein clash | ||
| Residues | A:ALA32;A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;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 | 16 | Native recall | 0.80 |
| Jaccard | 0.67 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
Hydrogen bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
π–π interactions
No π–π interactions detected for this pose.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1072 | 5.959432675645626 | -0.340547 | -13.2017 | 3 | 7 | 0 | 0.00 | 0.00 | - | no | Open |
| 1256 | 5.964710959533734 | -0.632258 | -18.974 | 0 | 22 | 17 | 0.85 | 0.00 | - | no | Open |
| 1064 | 6.001771173684105 | -0.412686 | -8.99484 | 2 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1255 | 6.1959168401841325 | -0.659472 | -21.2447 | 2 | 18 | 14 | 0.70 | 0.20 | - | no | Open |
| 1057 | 6.346866392093182 | -0.41867 | -12.1947 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1263 | 6.60231951508549 | -0.683509 | -25.6179 | 1 | 21 | 17 | 0.85 | 0.00 | - | no | Open |
| 1059 | 6.801132598817804 | -0.42519 | -14.278 | 3 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1254 | 6.867978178876968 | -0.604759 | -20.4945 | 2 | 16 | 15 | 0.75 | 0.20 | - | no | Open |
| 1260 | 7.197183510839782 | -0.683727 | -23.4348 | 1 | 14 | 11 | 0.55 | 0.00 | - | no | Open |
| 1253 | 54.41658892825658 | -0.644899 | -19.8124 | 0 | 20 | 16 | 0.80 | 0.00 | - | no | Open |
| 1060 | 55.306999765854236 | -0.40253 | -12.7252 | 3 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1250 | 55.6580625884546 | -0.708155 | -20.1601 | 1 | 21 | 17 | 0.85 | 0.00 | - | no | Open |
| 1259 | 7.038530585043578 | -0.638988 | -20.4351 | 1 | 17 | 17 | 0.85 | 0.00 | - | yes | Open |
| 1066 | 7.327863811853032 | -0.56779 | -20.2954 | 4 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1069 | 7.340473730425458 | -0.444895 | -16.0066 | 4 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1062 | 55.734685661358725 | -0.381212 | -15.1797 | 3 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1252 | 55.974526153907696 | -0.608194 | -20.807 | 0 | 18 | 18 | 0.90 | 0.00 | - | yes | Open |
| 1251 | 56.7005535894911 | -0.609644 | -24.1202 | 0 | 12 | 10 | 0.50 | 0.00 | - | yes | Open |
| 1071 | 56.852117895408774 | -0.5053 | -14.5879 | 3 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1070 | 56.902392631427915 | -0.427454 | -12.5198 | 3 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1058 | 57.053999238947455 | -0.531407 | -16.739 | 3 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1063 | 57.27490441539605 | -0.52151 | -16.4534 | 2 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1065 | 57.402135370428766 | -0.395583 | -16.195 | 3 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1262 | 57.40752138557653 | -0.566931 | -14.0268 | 1 | 20 | 16 | 0.80 | 0.00 | - | yes | Current |
| 1068 | 57.47314862622848 | -0.582036 | -20.6788 | 3 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1067 | 57.54216830387588 | -0.498979 | -16.8833 | 4 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1249 | 57.60690076970691 | -0.621821 | -21.5933 | 1 | 17 | 15 | 0.75 | 0.00 | - | yes | Open |
| 1258 | 57.7510495364424 | -0.763052 | -26.8159 | 1 | 20 | 16 | 0.80 | 0.00 | - | yes | Open |
| 1261 | 58.140804665646584 | -0.620636 | -19.3397 | 2 | 17 | 15 | 0.75 | 0.20 | - | yes | Open |
| 1061 | 58.444331624613994 | -0.374921 | -12.67 | 3 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1257 | 58.58113556517499 | -0.59477 | -21.6424 | 1 | 17 | 15 | 0.75 | 0.00 | - | yes | Open |
| 1264 | 58.7524435649665 | -0.781797 | -26.637 | 2 | 19 | 16 | 0.80 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-14.027kcal/mol
Ligand efficiency (LE)
-0.3791kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-3.881
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
37HA
Physicochemical properties
Molecular weight
502.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.88
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
42.89kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
159.49kcal/mol
Minimised FF energy
116.60kcal/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.