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 (-0.709 kcal/mol/HA)
✓ Good fit quality (FQ -7.03)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (27.8 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-23.394
kcal/mol
LE
-0.709
kcal/mol/HA
Fit Quality
-7.03
FQ (Leeson)
HAC
33
heavy atoms
MW
470
Da
LogP
1.01
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 27.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 2
Clashes 8
Severe clashes 0
| Final rank | 5.418159880367256 | Score | -23.3938 |
|---|---|---|---|
| Inter norm | -0.795708 | Intra norm | 0.0868053 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 3 |
| Artifact reason | geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 31.7 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR57;A:TYR122;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 | 14 | Native recall | 0.67 |
| Jaccard | 0.58 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 348 | 4.62111867387977 | -0.625048 | -18.0177 | 3 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 554 | 4.888306548300678 | -0.815431 | -25.7823 | 2 | 18 | 15 | 0.71 | 0.20 | - | no | Open |
| 344 | 5.268179931257915 | -0.684688 | -23.034 | 1 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 550 | 5.278896524404712 | -0.770531 | -24.0001 | 5 | 15 | 14 | 0.67 | 0.00 | - | no | Open |
| 548 | 5.418159880367256 | -0.795708 | -23.3938 | 3 | 17 | 14 | 0.67 | 0.20 | - | no | Current |
| 231 | 5.455476766786327 | -0.614734 | -16.1 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 552 | 5.766270949722895 | -0.808556 | -22.5857 | 3 | 17 | 13 | 0.62 | 0.20 | - | no | Open |
| 441 | 6.908744065548152 | -0.738616 | -20.8649 | 8 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 547 | 5.376962558309564 | -0.784087 | -21.5783 | 2 | 18 | 15 | 0.71 | 0.00 | - | yes | Open |
| 556 | 5.6149865251251665 | -0.855497 | -24.2089 | 4 | 18 | 14 | 0.67 | 0.20 | - | yes | Open |
| 555 | 5.873162072462248 | -0.77551 | -22.2854 | 2 | 19 | 16 | 0.76 | 0.20 | - | yes | Open |
| 343 | 6.558868999721453 | -0.753427 | -23.3563 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 229 | 6.8286838691706055 | -0.771575 | -18.3463 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 350 | 6.860928611578672 | -0.712356 | -21.7385 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 347 | 6.9189045774141675 | -0.731957 | -22.7759 | 6 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 436 | 7.227923171476903 | -0.696638 | -21.7076 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 439 | 7.246999377602321 | -0.689745 | -17.5784 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 549 | 7.66200583623207 | -0.799504 | -23.469 | 5 | 15 | 14 | 0.67 | 0.00 | - | yes | Open |
| 233 | 7.793463594810259 | -0.69107 | -17.152 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 553 | 8.082246327877447 | -0.884313 | -26.8946 | 3 | 18 | 15 | 0.71 | 0.40 | - | yes | Open |
| 435 | 9.040186715261184 | -0.821569 | -23.7959 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 232 | 9.054927947763725 | -0.55082 | -16.2768 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 437 | 9.127682550424083 | -0.776182 | -22.7889 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 434 | 9.2043726034828 | -0.809986 | -26.0624 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 440 | 9.558415785045316 | -0.802777 | -25.1953 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 349 | 9.583580602551018 | -0.752834 | -22.952 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 345 | 9.592975765744228 | -0.742591 | -20.4863 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 341 | 9.610634099535957 | -0.698169 | -19.131 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 342 | 11.005474894262527 | -0.80622 | -24.9219 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 228 | 11.063281340282565 | -0.578952 | -11.4221 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 551 | 57.09897515565464 | -0.781121 | -19.9811 | 2 | 19 | 16 | 0.76 | 0.20 | - | yes | Open |
| 230 | 57.94181228550869 | -0.53896 | -10.3899 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 438 | 58.07487625695291 | -0.792419 | -23.6496 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 346 | 59.52088179250364 | -0.604763 | -13.6876 | 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
-23.394kcal/mol
Ligand efficiency (LE)
-0.7089kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.034
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
469.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.01
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.78kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
180.53kcal/mol
Minimised FF energy
152.75kcal/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.