Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
py3Dmol interaction viewer
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Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (71.2 kcal/mol)
✗ Poor LE (0.125 kcal/mol/HA)
✗ Poor fit quality (FQ 1.42)
✗ Geometry warnings
ℹ SASA not computed
Score
7.260
kcal/mol
LE
0.125
kcal/mol/HA
Fit Quality
1.42
FQ (Leeson)
HAC
58
heavy atoms
MW
811
Da
LogP
0.36
cLogP
Overall: Likely artefact or unreliable pose
Binding evidence: weak
Native-like contacts: strong
Ligand efficiency: weak
Geometry reliability: low
Reason: geometry warning, clashes, strain 71.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 1
Clashes 11
Severe clashes 1
⚠ Hydrophobic exposure 39%
Partial hydrophobic solvent exposure
39% of hydrophobic surface appears solvent-exposed (16/41 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 41
Buried (contacted) 25
Exposed 16
LogP 0.36
H-bonds 3
Exposed fragments:
phenyl (6/6 atoms exposed)phenyl (5/6 atoms exposed)aliphatic chain/group (5 atoms exposed)
| Final rank | 60.31577280944552 | Score | 7.25978 |
|---|---|---|---|
| Inter norm | -0.299852 | Intra norm | 0.425021 |
| Top1000 | no | Excluded | yes |
| Contacts | 20 | H-bonds | 3 |
| Artifact reason | excluded; geometry warning; 27 clashes; 1 protein clash; high raw intra | ||
| Residues | A:ALA32;A:ILE45;A:LEU94;A:LYS57;A:LYS90;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO50;A:PRO88;A:SER44;A:SER86;A:THR54;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;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 | 17 | Native recall | 0.85 |
| Jaccard | 0.74 | 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
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 9 | 13.325459258586285 | -0.334152 | -0.965184 | 3 | 18 | 16 | 0.80 | 0.20 | - | no | Open |
| 22 | 11.760943129336825 | -0.299245 | -17.339 | 2 | 17 | 14 | 0.70 | 0.20 | - | yes | Open |
| 17 | 12.761484724464736 | -0.316773 | -1.59097 | 3 | 18 | 14 | 0.70 | 0.40 | - | yes | Open |
| 23 | 59.98052726506786 | -0.421552 | -17.6506 | 5 | 19 | 12 | 0.60 | 0.00 | - | yes | Open |
| 29 | 60.31577280944552 | -0.299852 | 7.25978 | 3 | 20 | 17 | 0.85 | 0.00 | - | yes | Current |
| 26 | 60.59663818971363 | -0.360703 | -12.2414 | 6 | 17 | 12 | 0.60 | 0.20 | - | yes | Open |
| 12 | 61.38609649517504 | -0.371002 | -20.1264 | 7 | 15 | 11 | 0.55 | 0.20 | - | yes | Open |
| 13 | 61.414446497231125 | -0.426789 | -10.6427 | 7 | 15 | 11 | 0.55 | 0.20 | - | yes | Open |
| 11 | 61.5324330228811 | -0.278412 | -11.1343 | 5 | 14 | 10 | 0.50 | 0.20 | - | yes | Open |
| 16 | 61.78925105950437 | -0.317504 | -3.7643 | 6 | 20 | 16 | 0.80 | 0.20 | - | yes | Open |
| 8 | 61.96984000917183 | -0.32562 | -14.188 | 4 | 17 | 12 | 0.60 | 0.00 | - | yes | Open |
| 10 | 62.14688715416227 | -0.392714 | -9.15959 | 3 | 20 | 18 | 0.90 | 0.20 | - | yes | Open |
| 14 | 62.35515867735744 | -0.450017 | -11.4909 | 4 | 21 | 18 | 0.90 | 0.00 | - | yes | Open |
| 6 | 62.879331909694066 | -0.461952 | -23.5639 | 7 | 19 | 16 | 0.80 | 0.20 | - | yes | Open |
| 28 | 62.88274725756217 | -0.46073 | -19.3201 | 5 | 23 | 18 | 0.90 | 0.20 | - | yes | Open |
| 25 | 63.27097061699387 | -0.292962 | -24.042 | 4 | 20 | 17 | 0.85 | 0.00 | - | yes | Open |
| 15 | 64.47132710717256 | -0.447251 | -8.82597 | 5 | 22 | 14 | 0.70 | 0.20 | - | yes | Open |
| 4 | 64.71227221490146 | -0.369835 | 0.395208 | 7 | 16 | 10 | 0.50 | 0.20 | - | yes | Open |
| 18 | 64.79573960870546 | -0.42929 | -26.9465 | 9 | 21 | 19 | 0.95 | 0.20 | - | yes | Open |
| 31 | 65.19941468193234 | -0.35032 | -3.63977 | 8 | 16 | 11 | 0.55 | 0.20 | - | yes | Open |
| 30 | 65.26401004694516 | -0.399606 | -5.96414 | 6 | 18 | 15 | 0.75 | 0.20 | - | yes | Open |
| 3 | 65.50198510870831 | -0.404121 | 2.84679 | 8 | 21 | 17 | 0.85 | 0.20 | - | yes | Open |
| 24 | 65.62007994550007 | -0.36325 | -1.63916 | 5 | 18 | 16 | 0.80 | 0.00 | - | yes | Open |
| 20 | 65.80881951412888 | -0.313655 | -0.785003 | 3 | 22 | 18 | 0.90 | 0.00 | - | yes | Open |
| 32 | 65.96630355466264 | -0.394604 | 0.962119 | 4 | 19 | 17 | 0.85 | 0.20 | - | yes | Open |
| 27 | 66.40733352043566 | -0.403614 | -6.59538 | 5 | 21 | 18 | 0.90 | 0.00 | - | yes | Open |
| 33 | 66.76375879464149 | -0.416966 | -9.15118 | 4 | 18 | 16 | 0.80 | 0.20 | - | yes | Open |
| 5 | 67.4612805516657 | -0.498199 | -10.9711 | 10 | 21 | 18 | 0.90 | 0.20 | - | yes | Open |
| 34 | 68.79246416550914 | -0.509692 | -11.9263 | 7 | 22 | 18 | 0.90 | 0.20 | - | yes | Open |
| 7 | 69.33706874767066 | -0.368499 | -1.26329 | 4 | 24 | 19 | 0.95 | 0.00 | - | yes | Open |
| 21 | 70.02141138885924 | -0.352638 | -13.6495 | 6 | 20 | 16 | 0.80 | 0.00 | - | yes | Open |
| 19 | 75.49517389022188 | -0.349628 | 0.291842 | 8 | 25 | 17 | 0.85 | 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
7.260kcal/mol
Ligand efficiency (LE)
0.1252kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
1.416
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
58HA
Physicochemical properties
Molecular weight
810.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.36
Lipinski: ≤ 5
Rotatable bonds
13
Conformational strain (MMFF94s)
Strain energy (ΔE)
71.19kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
172.03kcal/mol
Minimised FF energy
100.84kcal/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.