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 -3.27)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (35.4 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-13.679
kcal/mol
LE
-0.304
kcal/mol/HA
Fit Quality
-3.27
FQ (Leeson)
HAC
45
heavy atoms
MW
619
Da
LogP
8.03
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: good
Geometry reliability: low
Reason: geometry warning, clashes, strain 35.4 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 13
π–π 0
Clashes 10
Severe clashes 2
| Final rank | 57.355350078410375 | Score | -13.6786 |
|---|---|---|---|
| Inter norm | -0.450938 | Intra norm | 0.134202 |
| Top1000 | no | Excluded | yes |
| Contacts | 16 | H-bonds | 4 |
| Artifact reason | excluded; geometry warning; 9 clashes; 2 protein clashes | ||
| Residues | A:ARG29;A:ASN65;A:ASP22;A:GLN36;A:ILE61;A:LEU23;A:LEU68;A:LYS64;A:LYS69;A:PHE32;A:PRO26;A:PRO27;A:PRO62;A:PRO67;A:SER60;A:TRP25 | ||
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 | 9 | Native recall | 0.43 |
| Jaccard | 0.32 | 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
No π–π interactions detected for this pose.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 309 | 6.385240004871838 | -0.467799 | -12.5798 | 4 | 20 | 16 | 0.76 | 0.20 | - | no | Open |
| 320 | 6.437718317383109 | -0.518542 | -10.0896 | 5 | 20 | 18 | 0.86 | 0.20 | - | no | Open |
| 311 | 6.681667662173999 | -0.462088 | -6.84117 | 3 | 21 | 18 | 0.86 | 0.00 | - | no | Open |
| 335 | 7.517046230977254 | -0.49527 | -18.6727 | 4 | 19 | 15 | 0.71 | 0.20 | - | no | Open |
| 319 | 55.37368192256673 | -0.485563 | -16.8631 | 4 | 20 | 16 | 0.76 | 0.20 | - | no | Open |
| 322 | 6.120082844954908 | -0.505776 | -23.4284 | 4 | 20 | 17 | 0.81 | 0.20 | - | yes | Open |
| 325 | 7.328949269209017 | -0.532872 | -11.4703 | 5 | 15 | 11 | 0.52 | 0.00 | - | yes | Open |
| 310 | 53.232835139563846 | -0.495206 | -21.9365 | 4 | 19 | 16 | 0.76 | 0.20 | - | yes | Open |
| 307 | 54.818378736372175 | -0.487168 | -10.1937 | 1 | 19 | 15 | 0.71 | 0.20 | - | yes | Open |
| 315 | 55.01988243035188 | -0.47243 | -7.49712 | 2 | 19 | 16 | 0.76 | 0.20 | - | yes | Open |
| 333 | 55.544146988888095 | -0.502897 | -13.4038 | 4 | 18 | 14 | 0.67 | 0.00 | - | yes | Open |
| 336 | 56.010485204029045 | -0.449524 | -2.76559 | 5 | 21 | 15 | 0.71 | 0.40 | - | yes | Open |
| 323 | 56.25987470869083 | -0.385299 | -4.61239 | 2 | 14 | 12 | 0.57 | 0.20 | - | yes | Open |
| 317 | 56.310903290465056 | -0.452675 | -11.5812 | 4 | 16 | 12 | 0.57 | 0.00 | - | yes | Open |
| 327 | 56.31232387470364 | -0.428946 | -11.8961 | 4 | 20 | 16 | 0.76 | 0.20 | - | yes | Open |
| 316 | 56.416739939609556 | -0.502861 | -14.6999 | 4 | 21 | 17 | 0.81 | 0.40 | - | yes | Open |
| 308 | 56.45150555641748 | -0.537147 | -22.0815 | 5 | 20 | 17 | 0.81 | 0.20 | - | yes | Open |
| 306 | 56.463340475882596 | -0.437478 | -2.26704 | 3 | 17 | 13 | 0.62 | 0.00 | - | yes | Open |
| 318 | 56.99377520409041 | -0.406414 | -3.41708 | 3 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 329 | 57.04057624421094 | -0.463031 | -20.3801 | 3 | 20 | 16 | 0.76 | 0.20 | - | yes | Open |
| 334 | 57.061448032133995 | -0.423156 | -13.05 | 4 | 19 | 15 | 0.71 | 0.20 | - | yes | Open |
| 326 | 57.34469932194697 | -0.542039 | -8.16763 | 5 | 20 | 16 | 0.76 | 0.20 | - | yes | Open |
| 321 | 57.355350078410375 | -0.450938 | -13.6786 | 4 | 16 | 9 | 0.43 | 0.20 | - | yes | Current |
| 314 | 57.746416786229105 | -0.401003 | -9.32438 | 4 | 19 | 16 | 0.76 | 0.20 | - | yes | Open |
| 305 | 57.80446477378281 | -0.354273 | -6.89355 | 4 | 18 | 16 | 0.76 | 0.20 | - | yes | Open |
| 313 | 57.923404984517006 | -0.476735 | -22.5011 | 3 | 20 | 16 | 0.76 | 0.20 | - | yes | Open |
| 330 | 57.96854351432066 | -0.407884 | -15.7654 | 5 | 16 | 9 | 0.43 | 0.20 | - | yes | Open |
| 328 | 58.30786902736398 | -0.45485 | -11.1721 | 6 | 21 | 17 | 0.81 | 0.40 | - | yes | Open |
| 324 | 58.37959931629783 | -0.5625 | -23.8425 | 5 | 20 | 17 | 0.81 | 0.20 | - | yes | Open |
| 332 | 58.53351314329434 | -0.51078 | -4.40483 | 4 | 21 | 17 | 0.81 | 0.40 | - | yes | Open |
| 312 | 58.6531051205649 | -0.459925 | -11.7287 | 5 | 20 | 17 | 0.81 | 0.40 | - | yes | Open |
| 331 | 59.405083274917025 | -0.414711 | -3.37438 | 3 | 13 | 9 | 0.43 | 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
-13.679kcal/mol
Ligand efficiency (LE)
-0.3040kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-3.265
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
45HA
Physicochemical properties
Molecular weight
618.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
8.03
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
35.43kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
151.97kcal/mol
Minimised FF energy
116.54kcal/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.