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 (-0.699 kcal/mol/HA)
✓ Good fit quality (FQ -6.99)
✗ Very high strain energy (29.3 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-23.761
kcal/mol
LE
-0.699
kcal/mol/HA
Fit Quality
-6.99
FQ (Leeson)
HAC
34
heavy atoms
MW
463
Da
LogP
0.57
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 29.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 2
Clashes 17
Severe clashes 3
| Final rank | 61.54527927324637 | Score | -23.7613 |
|---|---|---|---|
| Inter norm | -0.60645 | Intra norm | -0.0924133 |
| Top1000 | no | Excluded | yes |
| Contacts | 11 | H-bonds | 2 |
| Artifact reason | excluded; geometry warning; 16 clashes; 3 protein clashes | ||
| Residues | A:ARG97;A:ASP52;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:SER86;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 | 10 | Native recall | 0.50 |
| Jaccard | 0.48 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1121 | 4.696503675007441 | -0.573542 | -22.4443 | 1 | 15 | 11 | 0.55 | 0.00 | - | no | Open |
| 1108 | 5.344395525063842 | -0.692323 | -20.3759 | 0 | 19 | 16 | 0.80 | 0.00 | - | no | Open |
| 1118 | 5.395759806090643 | -0.649901 | -21.4863 | 2 | 18 | 17 | 0.85 | 0.00 | - | no | Open |
| 1124 | 5.5286458959167 | -0.690375 | -21.1262 | 1 | 21 | 17 | 0.85 | 0.00 | - | no | Open |
| 1113 | 5.547302723642718 | -0.616524 | -22.2216 | 1 | 17 | 16 | 0.80 | 0.00 | - | no | Open |
| 1106 | 6.412141505356157 | -0.913339 | -31.1721 | 1 | 21 | 18 | 0.90 | 0.20 | - | no | Open |
| 1115 | 6.608461162154832 | -0.741707 | -23.0647 | 0 | 17 | 12 | 0.60 | 0.00 | - | no | Open |
| 1104 | 6.700541693300081 | -0.612057 | -22.3194 | 1 | 15 | 12 | 0.60 | 0.00 | - | no | Open |
| 1123 | 54.594322150884366 | -0.651876 | -20.9821 | 0 | 17 | 13 | 0.65 | 0.00 | - | no | Open |
| 1120 | 55.18103775560135 | -0.657551 | -23.0163 | 1 | 17 | 15 | 0.75 | 0.00 | - | no | Open |
| 1122 | 55.83096577710518 | -0.810336 | -22.8904 | 1 | 21 | 17 | 0.85 | 0.20 | - | no | Open |
| 1107 | 57.06901562319783 | -0.654292 | -21.4481 | 0 | 16 | 12 | 0.60 | 0.00 | - | no | Open |
| 1110 | 5.536365858906878 | -0.566894 | -23.2004 | 2 | 17 | 16 | 0.80 | 0.20 | - | yes | Open |
| 1105 | 55.48727722998811 | -0.660332 | -20.3709 | 0 | 17 | 13 | 0.65 | 0.00 | - | yes | Open |
| 1103 | 55.64189152110779 | -0.68848 | -20.7215 | 2 | 18 | 14 | 0.70 | 0.00 | - | yes | Open |
| 1109 | 55.743345390939574 | -0.630396 | -21.2764 | 1 | 18 | 14 | 0.70 | 0.00 | - | yes | Open |
| 1114 | 56.05559655728236 | -0.86005 | -29.726 | 0 | 21 | 18 | 0.90 | 0.00 | - | yes | Open |
| 1116 | 56.41778016153738 | -0.602315 | -19.3767 | 1 | 16 | 12 | 0.60 | 0.00 | - | yes | Open |
| 1102 | 56.99364924389021 | -0.630812 | -18.7239 | 1 | 17 | 17 | 0.85 | 0.00 | - | yes | Open |
| 1117 | 57.170003636668326 | -0.629927 | -17.8767 | 0 | 18 | 16 | 0.80 | 0.00 | - | yes | Open |
| 1119 | 57.79675028940958 | -0.795118 | -24.8448 | 1 | 20 | 16 | 0.80 | 0.20 | - | yes | Open |
| 1111 | 58.00069113826307 | -0.626708 | -20.8327 | 1 | 17 | 13 | 0.65 | 0.00 | - | yes | Open |
| 1101 | 59.458702287111116 | -0.595017 | -17.3114 | 2 | 18 | 16 | 0.80 | 0.40 | - | yes | Open |
| 1112 | 61.54527927324637 | -0.60645 | -23.7613 | 2 | 11 | 10 | 0.50 | 0.20 | - | yes | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.761kcal/mol
Ligand efficiency (LE)
-0.6989kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.993
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
462.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.57
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
29.34kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
200.39kcal/mol
Minimised FF energy
171.05kcal/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.