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 (-0.304 kcal/mol/HA)
✓ Good fit quality (FQ -2.99)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (82.3 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-9.733
kcal/mol
LE
-0.304
kcal/mol/HA
Fit Quality
-2.99
FQ (Leeson)
HAC
32
heavy atoms
MW
440
Da
LogP
1.97
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: good
Geometry reliability: low
Reason: geometry warning, clashes, strain 82.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 24
π–π 3
Clashes 21
Severe clashes 2
| Final rank | 14.604648101473478 | Score | -9.7329 |
|---|---|---|---|
| Inter norm | -0.551496 | Intra norm | 0.190044 |
| Top1000 | no | Excluded | yes |
| Contacts | 17 | H-bonds | 4 |
| Artifact reason | excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 81.4 | ||
| Residues | A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:TYR166;A:VAL32;A:VAL33 | ||
Protein summary
223 residues
| Protein target | T06 | Atoms | 3452 |
|---|---|---|---|
| Residues | 223 | Chains | 1 |
| Residue summary | ARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 8RHT | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 6 |
| IFP residues | A:ALA34; A:ASP54; A:HIS182; A:ILE160; A:ILE47; A:LEU90; A:LEU97; A:MET55; A:NDP301; A:PHE233; A:PHE58; A:PHE94; A:PRO91; A:SER89; A:THR184; A:THR86; A:TRP49; A:TYR166; A:TYR57; A:VAL32; A:VAL33 | ||
| Current overlap | 14 | Native recall | 0.67 |
| Jaccard | 0.58 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2036 | 5.94185223646191 | -0.779758 | -23.1395 | 3 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1263 | 6.464807113570163 | -0.6788 | -19.7196 | 6 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1038 | 6.9480325843340225 | -0.770349 | -20.152 | 7 | 20 | 1 | 0.05 | 0.00 | - | no | Open |
| 1262 | 7.20649062381291 | -0.638962 | -17.4533 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2038 | 7.973528419607188 | -0.711305 | -18.9967 | 1 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 638 | 10.762107040219085 | -0.761241 | -11.6579 | 2 | 19 | 15 | 0.71 | 0.00 | - | no | Open |
| 1260 | 8.043959114481979 | -0.583858 | -19.1672 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2039 | 8.266934446471122 | -0.749399 | -23.1285 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1261 | 9.262925240913086 | -0.627057 | -18.7694 | 3 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2037 | 10.141084611122315 | -0.675463 | -21.1459 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1264 | 10.548189031807643 | -0.535852 | -14.4721 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1037 | 11.462278254882058 | -0.696785 | -20.0326 | 3 | 14 | 1 | 0.05 | 0.00 | - | yes | Open |
| 1265 | 11.905296272642998 | -0.678947 | -17.9629 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 636 | 13.6087970516588 | -0.58891 | -9.42263 | 3 | 18 | 15 | 0.71 | 0.00 | - | yes | Open |
| 635 | 13.862887860136023 | -0.720633 | -13.4857 | 4 | 18 | 15 | 0.71 | 0.00 | - | yes | Open |
| 637 | 14.149309728948868 | -0.836144 | -18.057 | 3 | 18 | 15 | 0.71 | 0.00 | - | yes | Open |
| 634 | 14.284668244813444 | -0.642574 | -8.03455 | 3 | 18 | 15 | 0.71 | 0.00 | - | yes | Open |
| 633 | 14.604648101473478 | -0.551496 | -9.7329 | 4 | 17 | 14 | 0.67 | 0.00 | - | yes | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-9.733kcal/mol
Ligand efficiency (LE)
-0.3042kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-2.991
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
32HA
Physicochemical properties
Molecular weight
439.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.97
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
82.27kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
155.69kcal/mol
Minimised FF energy
73.42kcal/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.