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 (-0.661 kcal/mol/HA)
✓ Good fit quality (FQ -6.50)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (84.2 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-21.146
kcal/mol
LE
-0.661
kcal/mol/HA
Fit Quality
-6.50
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: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 84.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 2
Clashes 14
Severe clashes 1
| Final rank | 10.141084611122315 | Score | -21.1459 |
|---|---|---|---|
| Inter norm | -0.675463 | Intra norm | 0.014654 |
| Top1000 | no | Excluded | yes |
| Contacts | 17 | H-bonds | 5 |
| Artifact reason | excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 78.0 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR57;A:TRP25;A:VAL116 | ||
Protein summary
200 residues
| Protein target | T02 | Atoms | 3128 |
|---|---|---|---|
| Residues | 200 | Chains | 2 |
| Residue summary | LYS:374; LEU:361; GLU:240; VAL:224; ARG:192; PHE:180; ILE:171; PRO:168; ASN:140; SER:132; TYR:126; GLN:119; ASP:108; MET:102; THR:98; GLY:91 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 5SD8 | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 5 |
| IFP residues | A:ALA10; A:ASN65; A:ASP22; A:GLN36; A:GLU31; A:GLY117; A:GLY21; A:ILE61; A:ILE8; A:LEU23; A:LEU68; A:NAP201; A:PHE32; A:PHE35; A:PRO62; A:SER60; A:THR137; A:THR57; A:TYR122; A:VAL116; A:VAL9 | ||
| Current overlap | 13 | Native recall | 0.62 |
| Jaccard | 0.52 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.20 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2036 | 5.94185223646191 | -0.779758 | -23.1395 | 3 | 19 | 15 | 0.71 | 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 | 0 | 0.00 | 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 | 15 | 0.71 | 0.00 | - | no | Open |
| 638 | 10.762107040219085 | -0.761241 | -11.6579 | 2 | 19 | 0 | 0.00 | 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 | 14 | 0.67 | 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 | 13 | 0.62 | 0.40 | - | yes | Current |
| 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 | 0 | 0.00 | 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 | 0 | 0.00 | 0.00 | - | yes | Open |
| 635 | 13.862887860136023 | -0.720633 | -13.4857 | 4 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 637 | 14.149309728948868 | -0.836144 | -18.057 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 634 | 14.284668244813444 | -0.642574 | -8.03455 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 633 | 14.604648101473478 | -0.551496 | -9.7329 | 4 | 17 | 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
-21.146kcal/mol
Ligand efficiency (LE)
-0.6608kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.498
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)
84.19kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
153.53kcal/mol
Minimised FF energy
69.35kcal/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.