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 (-0.849 kcal/mol/HA)
✓ Good fit quality (FQ -8.19)
✗ Very high strain energy (24.1 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-25.477
kcal/mol
LE
-0.849
kcal/mol/HA
Fit Quality
-8.19
FQ (Leeson)
HAC
30
heavy atoms
MW
446
Da
LogP
2.40
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 24.1 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 3
Clashes 10
Severe clashes 0
| Final rank | 5.914229069986902 | Score | -25.4767 |
|---|---|---|---|
| Inter norm | -0.818688 | Intra norm | -0.0305345 |
| Top1000 | no | Excluded | no |
| Contacts | 21 | H-bonds | 1 |
| Artifact reason | geometry warning; 12 clashes; 10 protein contact clashes; high strain Δ 28.9 | ||
| Residues | A:ALA10;A:ARG29;A:GLU31;A:GLY117;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9 | ||
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 | 17 | Native recall | 0.81 |
| Jaccard | 0.68 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.20 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 669 | 3.8922765320298804 | -0.772346 | -23.2202 | 2 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1382 | 4.642601901256108 | -0.678033 | -19.9602 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 664 | 4.750332289710839 | -0.88385 | -25.3615 | 1 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1379 | 4.779271309829299 | -0.681149 | -21.0229 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 666 | 5.513766713286891 | -0.863036 | -19.3766 | 2 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1377 | 5.6643976693458775 | -0.650903 | -18.8759 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 868 | 5.674391699985516 | -0.946675 | -27.7469 | 9 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1381 | 5.886343167336648 | -0.736858 | -20.6793 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1239 | 5.908800315013041 | -0.696744 | -18.9376 | 4 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 2128 | 5.914229069986902 | -0.818688 | -25.4767 | 1 | 21 | 17 | 0.81 | 0.20 | - | no | Current |
| 667 | 6.169856997701089 | -0.84472 | -24.5236 | 1 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2129 | 6.2214407052564145 | -0.748765 | -20.9338 | 0 | 21 | 17 | 0.81 | 0.00 | - | no | Open |
| 1241 | 6.863308812971197 | -0.602247 | -17.3624 | 8 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1065 | 7.0324287513726365 | -0.663848 | -18.4035 | 7 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1380 | 7.288408200186212 | -0.754263 | -20.827 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 665 | 5.684297625290064 | -0.916521 | -26.3515 | 1 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2127 | 5.844616105203985 | -0.8037 | -24.7428 | 3 | 19 | 16 | 0.76 | 0.20 | - | yes | Open |
| 1378 | 6.229523561042825 | -0.672605 | -20.5375 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 668 | 6.737119225520541 | -0.857366 | -24.9811 | 1 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 869 | 6.936586780666548 | -1.04711 | -31.0807 | 10 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 867 | 7.313702586179983 | -0.931335 | -24.7235 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1383 | 7.400611302871373 | -0.616353 | -17.0373 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1064 | 7.576988738420098 | -0.875363 | -25.7204 | 10 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 866 | 7.7744810733977285 | -1.14564 | -34.7998 | 11 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1063 | 8.31433797845171 | -0.888004 | -22.2524 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2130 | 8.347464761416191 | -0.85248 | -21.7854 | 4 | 15 | 12 | 0.57 | 0.00 | - | yes | Open |
| 1243 | 8.82251081094913 | -0.636435 | -17.2373 | 6 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1242 | 10.418018329946815 | -0.780717 | -23.4612 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1240 | 11.210647318805645 | -0.757182 | -20.0427 | 10 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2131 | 11.293243709494899 | -0.825709 | -19.4923 | 4 | 16 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1238 | 11.399224789178154 | -0.5628 | -17.4864 | 5 | 14 | 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
-25.477kcal/mol
Ligand efficiency (LE)
-0.8492kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.192
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
445.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.40
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
24.07kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
0.49kcal/mol
Minimised FF energy
-23.58kcal/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.