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 (-0.583 kcal/mol/HA)
✓ Good fit quality (FQ -5.83)
✗ Very high strain energy (28.0 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-19.820
kcal/mol
LE
-0.583
kcal/mol/HA
Fit Quality
-5.83
FQ (Leeson)
HAC
34
heavy atoms
MW
463
Da
LogP
0.57
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 28.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 2
Clashes 10
Severe clashes 0
| Final rank | 55.53374903406302 | Score | -19.8195 |
|---|---|---|---|
| Inter norm | -0.576681 | Intra norm | -0.00624617 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 1 |
| Artifact reason | geometry warning; 14 clashes; 10 protein contact clashes | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:TRP25;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 | 11 | Native recall | 0.52 |
| Jaccard | 0.42 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1184 | 4.93343833542525 | -0.552689 | -18.4093 | 0 | 17 | 14 | 0.67 | 0.00 | - | no | Open |
| 1339 | 5.416540790962184 | -0.440533 | -13.0368 | 2 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1179 | 5.637180990599599 | -0.673671 | -22.4917 | 0 | 20 | 18 | 0.86 | 0.00 | - | no | Open |
| 1341 | 6.021628553733057 | -0.697754 | -22.0013 | 4 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1338 | 6.1605036957866375 | -0.500518 | -17.5449 | 2 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1345 | 6.192240731417794 | -0.587186 | -19.4949 | 0 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1342 | 6.331052433405407 | -0.596544 | -18.6814 | 3 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1181 | 6.483063463095272 | -0.61868 | -19.8199 | 1 | 18 | 18 | 0.86 | 0.00 | - | no | Open |
| 1333 | 6.879025748476399 | -0.532727 | -21.5537 | 2 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1177 | 55.53374903406302 | -0.576681 | -19.8195 | 1 | 16 | 11 | 0.52 | 0.20 | - | no | Current |
| 1180 | 56.10497144845146 | -0.58948 | -25.1251 | 1 | 17 | 16 | 0.76 | 0.00 | - | no | Open |
| 1336 | 55.38906860974236 | -0.544583 | -15.28 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1344 | 55.63704118692045 | -0.513472 | -18.809 | 3 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1182 | 55.80522233619579 | -0.709255 | -25.6238 | 2 | 22 | 20 | 0.95 | 0.00 | - | yes | Open |
| 1337 | 55.823914208273976 | -0.679946 | -20.352 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1335 | 56.132175983705324 | -0.57345 | -22.6118 | 1 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1334 | 56.491649787983846 | -0.577998 | -19.9553 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1343 | 56.69203767992793 | -0.781732 | -27.353 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1340 | 57.32261955033544 | -0.584771 | -11.3697 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1346 | 57.71972945885386 | -0.474323 | -16.365 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1183 | 58.06882000183647 | -0.585516 | -18.297 | 4 | 17 | 13 | 0.62 | 0.20 | - | yes | Open |
| 1347 | 58.815587124449706 | -0.592863 | -18.7414 | 4 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1178 | 58.89947725442053 | -0.698134 | -25.652 | 1 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1332 | 61.39419552804684 | -0.55589 | -18.609 | 3 | 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
-19.820kcal/mol
Ligand efficiency (LE)
-0.5829kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.833
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
462.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.57
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
28.04kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
188.56kcal/mol
Minimised FF energy
160.51kcal/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.