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
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.439 kcal/mol/HA)
✓ Good fit quality (FQ -4.64)
✓ Strong H-bond network (6 bonds)
✗ Very high strain energy (24.7 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-18.448
kcal/mol
LE
-0.439
kcal/mol/HA
Fit Quality
-4.64
FQ (Leeson)
HAC
42
heavy atoms
MW
567
Da
LogP
3.71
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 24.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 24
π–π 2
Clashes 12
Severe clashes 2
| Final rank | 10.661852541412268 | Score | -18.4475 |
|---|---|---|---|
| Inter norm | -0.451311 | Intra norm | 0.0120858 |
| Top1000 | no | Excluded | yes |
| Contacts | 16 | H-bonds | 6 |
| Artifact reason | excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 25.3 | ||
| Residues | A:ARG29;A:ASN65;A:ASP22;A:GLN36;A:GLY21;A:ILE61;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;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 | 14 | Native recall | 0.67 |
| Jaccard | 0.61 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 345 | 4.6498360367953175 | -0.577303 | -23.7812 | 0 | 17 | 16 | 0.76 | 0.00 | - | no | Open |
| 282 | 4.971544831349072 | -0.448059 | -18.0825 | 3 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 277 | 4.982401025076794 | -0.417089 | -17.2492 | 2 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 350 | 5.074070340468882 | -0.54077 | -22.0426 | 5 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 270 | 5.099934296858067 | -0.362776 | -14.9883 | 0 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 273 | 5.219016923061384 | -0.424237 | -16.8618 | 2 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 341 | 5.227894715398309 | -0.585619 | -21.5565 | 0 | 17 | 15 | 0.71 | 0.00 | - | no | Open |
| 348 | 5.277396077053008 | -0.534946 | -21.7628 | 4 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 281 | 5.302676786503433 | -0.402399 | -15.3192 | 2 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 355 | 5.323585750087117 | -0.452772 | -18.1739 | 3 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 283 | 5.435469657794291 | -0.457829 | -18.5089 | 3 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 271 | 5.529334843873265 | -0.433433 | -17.2691 | 3 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 289 | 5.787199978517476 | -0.385057 | -15.9055 | 3 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 284 | 5.791061627724216 | -0.44154 | -18.3966 | 3 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 275 | 5.951339310432243 | -0.436208 | -18.043 | 3 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 347 | 6.081253827497039 | -0.424715 | -15.9955 | 4 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 285 | 6.112933213509862 | -0.412578 | -16.1906 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 288 | 6.157289955666922 | -0.369164 | -15.1107 | 3 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 352 | 6.315542503390417 | -0.463649 | -19.1354 | 3 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 290 | 6.3704605441690205 | -0.383557 | -16.4644 | 3 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 288 | 6.668514195793561 | -0.43882 | -17.8421 | 3 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 287 | 6.847086717530953 | -0.330905 | -13.9376 | 4 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 360 | 7.155815510546854 | -0.450003 | -16.3084 | 4 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 363 | 7.216745333246749 | -0.359723 | -15.152 | 4 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 298 | 7.240762281333899 | -0.347088 | -14.0011 | 2 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 348 | 7.312812912048621 | -0.380252 | -14.0313 | 0 | 14 | 12 | 0.57 | 0.00 | - | no | Open |
| 359 | 7.355448550902034 | -0.444872 | -15.7926 | 4 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 289 | 7.783877858994776 | -0.432568 | -17.6691 | 3 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 349 | 55.42820581430624 | -0.39062 | -14.7636 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 280 | 55.479965863183146 | -0.393611 | -14.2832 | 1 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 272 | 55.995910568284565 | -0.407957 | -16.4271 | 1 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 278 | 6.648008302494611 | -0.399322 | -15.2344 | 4 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 274 | 6.689430916337416 | -0.46522 | -19.8272 | 2 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 284 | 6.867036368357869 | -0.428855 | -17.3678 | 1 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 347 | 6.932902262547263 | -0.693486 | -28.7887 | 1 | 18 | 17 | 0.81 | 0.00 | - | yes | Open |
| 366 | 7.118854837437059 | -0.412854 | -17.3371 | 3 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 353 | 7.131213919127996 | -0.442509 | -18.6087 | 3 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 354 | 7.299226093320004 | -0.468365 | -19.3069 | 3 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 294 | 7.7005567079690564 | -0.45478 | -18.7841 | 2 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 356 | 7.864592476226898 | -0.365673 | -15.4379 | 3 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 364 | 7.885942922765221 | -0.412402 | -17.2678 | 3 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 351 | 8.004005962311266 | -0.40186 | -13.9389 | 0 | 14 | 11 | 0.52 | 0.00 | - | yes | Open |
| 285 | 8.046054089110372 | -0.418431 | -17.2049 | 1 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 361 | 8.140383334889712 | -0.422096 | -16.7436 | 6 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 299 | 8.292582316398745 | -0.419514 | -16.7467 | 2 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 362 | 8.322114964152188 | -0.3612 | -15.1931 | 3 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 296 | 8.340823214207777 | -0.358057 | -15.0536 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 342 | 8.476396026527718 | -0.569412 | -21.4327 | 5 | 15 | 14 | 0.67 | 0.20 | - | yes | Open |
| 350 | 8.477027491356807 | -0.279796 | -11.5903 | 1 | 13 | 11 | 0.52 | 0.00 | - | yes | Open |
| 295 | 8.636771480902485 | -0.473135 | -19.568 | 2 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 279 | 8.670617117228149 | -0.467759 | -19.0239 | 4 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 358 | 8.917394847147317 | -0.426515 | -15.4027 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 343 | 9.212864320991986 | -0.654544 | -25.4995 | 1 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 293 | 9.273078071646577 | -0.41321 | -17.3067 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 287 | 9.371395139541226 | -0.434287 | -15.3394 | 3 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 354 | 10.060624143703135 | -0.373432 | -15.7169 | 0 | 12 | 11 | 0.52 | 0.00 | - | yes | Open |
| 355 | 10.661852541412268 | -0.451311 | -18.4475 | 6 | 16 | 14 | 0.67 | 0.20 | - | yes | Current |
| 353 | 10.704695536502713 | -0.441908 | -18.1131 | 6 | 16 | 14 | 0.67 | 0.20 | - | yes | Open |
| 344 | 15.346785858680922 | -0.481641 | -20.4594 | 0 | 21 | 16 | 0.76 | 0.00 | - | yes | Open |
| 276 | 55.85985311912935 | -0.455818 | -19.4184 | 2 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 286 | 56.221759575814474 | -0.339523 | -13.8891 | 2 | 6 | 0 | 0.00 | 0.00 | - | yes | Open |
| 351 | 57.04182530748246 | -0.391716 | -16.4334 | 1 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 365 | 57.846275765416365 | -0.362874 | -14.7613 | 4 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 297 | 58.217287364792256 | -0.423943 | -17.1774 | 3 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 357 | 58.22368365924606 | -0.451378 | -18.9329 | 3 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 291 | 58.89960806291005 | -0.430587 | -16.4273 | 4 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 292 | 59.02722578856878 | -0.457963 | -19.2334 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 286 | 59.77069341468784 | -0.453861 | -17.4081 | 4 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 340 | 59.844608882278685 | -0.57126 | -21.7654 | 5 | 18 | 15 | 0.71 | 0.20 | - | yes | Open |
| 352 | 60.85568218722349 | -0.339703 | -13.8357 | 6 | 16 | 14 | 0.67 | 0.20 | - | yes | Open |
| 346 | 64.70900958493714 | -0.531551 | -22.5788 | 0 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 349 | 64.94150462662061 | -0.535508 | -22.4824 | 0 | 19 | 15 | 0.71 | 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
-18.448kcal/mol
Ligand efficiency (LE)
-0.4392kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.642
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
42HA
Physicochemical properties
Molecular weight
566.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.71
Lipinski: ≤ 5
Rotatable bonds
1
Conformational strain (MMFF94s)
Strain energy (ΔE)
24.67kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
195.66kcal/mol
Minimised FF energy
170.98kcal/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.