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 (-0.531 kcal/mol/HA)
✓ Good fit quality (FQ -5.27)
✓ Strong H-bond network (9 bonds)
✗ Very high strain energy (32.2 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-17.530
kcal/mol
LE
-0.531
kcal/mol/HA
Fit Quality
-5.27
FQ (Leeson)
HAC
33
heavy atoms
MW
447
Da
LogP
2.78
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 32.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 9
Hydrophobic 24
π–π 2
Clashes 11
Severe clashes 1
| Final rank | 8.288975559722726 | Score | -17.5301 |
|---|---|---|---|
| Inter norm | -0.800531 | Intra norm | 0.269316 |
| Top1000 | no | Excluded | yes |
| Contacts | 21 | H-bonds | 9 |
| Artifact reason | excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 33.9 | ||
| Residues | A:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE135;A:PHE180;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL136;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 | 16 | Native recall | 0.76 |
| Jaccard | 0.62 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1437 | 5.272217602177572 | -0.619399 | -12.5711 | 10 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1136 | 5.3761563184803975 | -1.03757 | -29.1722 | 9 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 2383 | 5.661186910356689 | -0.66999 | -16.9796 | 4 | 19 | 16 | 0.76 | 0.20 | - | no | Open |
| 3093 | 6.087733592960246 | -0.714103 | -20.8325 | 7 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1279 | 6.693050935715307 | -0.623513 | -11.6055 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1280 | 6.85431606014412 | -0.732155 | -19.3364 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1278 | 6.876563419846403 | -0.898716 | -21.8512 | 10 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2380 | 6.90266486138386 | -0.93846 | -24.4127 | 5 | 19 | 16 | 0.76 | 0.40 | - | no | Open |
| 1438 | 7.129978472676962 | -0.604537 | -17.435 | 10 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 3092 | 8.131174906657932 | -0.587413 | -4.78063 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1674 | 8.851728172475179 | -0.588532 | -12.6046 | 9 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1373 | 10.698502523951737 | -0.701889 | -20.9425 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1675 | 7.408014243925034 | -0.617598 | -14.2461 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1133 | 7.456439529684992 | -0.98138 | -29.2941 | 6 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2382 | 8.288975559722726 | -0.800531 | -17.5301 | 9 | 21 | 16 | 0.76 | 0.20 | - | yes | Current |
| 2379 | 8.414182441280087 | -0.75854 | -22.8464 | 6 | 18 | 15 | 0.71 | 0.40 | - | yes | Open |
| 1281 | 8.74322575822097 | -0.543248 | -12.0075 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1276 | 8.76884874022243 | -0.897333 | -26.0711 | 10 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3091 | 8.989924155581708 | -0.68671 | -16.4543 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1676 | 9.268307790169079 | -0.62437 | -13.5737 | 9 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3089 | 9.322950779253437 | -0.827347 | -20.0987 | 7 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1434 | 9.52689867912193 | -0.708159 | -17.5299 | 9 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2384 | 9.671403442419894 | -0.798047 | -25.714 | 3 | 23 | 18 | 0.86 | 0.40 | - | yes | Open |
| 1673 | 9.729208433545761 | -0.598379 | -17.5724 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1435 | 9.873962347653228 | -0.52757 | -13.3417 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1374 | 10.394707016532841 | -0.788008 | -18.4675 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1137 | 10.519071349721871 | -0.911681 | -26.9154 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1433 | 10.68554893499761 | -0.564988 | -17.3906 | 12 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1436 | 10.81452805572888 | -0.749907 | -21.5576 | 7 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3090 | 10.868890301044354 | -0.73511 | -12.8305 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3088 | 10.877206373190985 | -0.648132 | -19.2108 | 10 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1134 | 11.433138152552413 | -0.892902 | -18.6065 | 12 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1376 | 11.561817539720902 | -0.673251 | -13.2733 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1138 | 11.724960900592693 | -0.88776 | -26.0316 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1378 | 11.829471588874098 | -0.739542 | -22.8624 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1277 | 11.852421518445388 | -0.777977 | -18.5635 | 13 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1275 | 12.20533267515496 | -0.870547 | -26.6432 | 13 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1277 | 12.859984751361539 | -0.65326 | -19.8417 | 9 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1677 | 12.966217665825846 | -0.46472 | -6.77463 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1279 | 12.992975758097861 | -0.954683 | -19.2512 | 16 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1375 | 13.551777769287686 | -0.762415 | -19.5141 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1135 | 13.561600019770498 | -0.943946 | -24.4697 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1278 | 13.833745118981833 | -0.567981 | -12.0984 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1282 | 13.837178794422499 | -0.635526 | -19.1703 | 3 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1280 | 14.356001224855579 | -0.758179 | -17.9427 | 10 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1678 | 14.416682038046902 | -0.663488 | -20.2658 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1377 | 14.813086506112299 | -0.788752 | -19.2509 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2381 | 16.47231149238522 | -0.788956 | -19.422 | 6 | 19 | 13 | 0.62 | 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
-17.530kcal/mol
Ligand efficiency (LE)
-0.5312kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.271
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
447.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.78
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
32.19kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
91.53kcal/mol
Minimised FF energy
59.34kcal/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.