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 (-0.707 kcal/mol/HA)
✓ Good fit quality (FQ -6.95)
✗ Very high strain energy (37.6 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-22.621
kcal/mol
LE
-0.707
kcal/mol/HA
Fit Quality
-6.95
FQ (Leeson)
HAC
32
heavy atoms
MW
435
Da
LogP
0.65
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 37.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 1
Clashes 6
Severe clashes 0
| Final rank | 5.185468018007603 | Score | -22.6207 |
|---|---|---|---|
| Inter norm | -0.716972 | Intra norm | 0.0100753 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 1 |
| Artifact reason | geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 35.5 | ||
| Residues | A:ARG29;A:ASN65;A:ASP22;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR57;A:TRP25;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 | 0.56 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1701 | 3.132526279726889 | -0.736307 | -24.5637 | 1 | 17 | 12 | 0.57 | 0.20 | - | no | Open |
| 1789 | 3.2701007662749753 | -0.71063 | -24.3326 | 1 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 2357 | 3.885469622544198 | -0.539069 | -18.2259 | 0 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1697 | 4.574136278490505 | -0.730567 | -20.615 | 1 | 20 | 18 | 0.86 | 0.00 | - | no | Open |
| 1795 | 4.653014785414812 | -0.723794 | -20.3622 | 0 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2362 | 4.808193395297528 | -0.686176 | -19.0555 | 2 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2358 | 4.808998331187553 | -0.741395 | -20.7958 | 2 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1796 | 5.027280693034216 | -0.754998 | -20.2813 | 0 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1693 | 5.03605343890424 | -0.64168 | -18.411 | 0 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 1707 | 5.185468018007603 | -0.716972 | -22.6207 | 1 | 18 | 14 | 0.67 | 0.20 | - | no | Current |
| 1702 | 5.567468163510239 | -0.798251 | -24.8223 | 0 | 21 | 19 | 0.90 | 0.00 | - | no | Open |
| 1694 | 8.462315117975 | -0.664013 | -19.17 | 0 | 18 | 16 | 0.76 | 0.00 | - | no | Open |
| 2356 | 54.006419328426865 | -0.663073 | -19.8961 | 2 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2359 | 55.82204854659421 | -0.685755 | -22.3669 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1696 | 5.511890386989149 | -0.707284 | -21.5687 | 1 | 20 | 19 | 0.90 | 0.00 | - | yes | Open |
| 1700 | 6.148806879373853 | -0.763972 | -21.8135 | 1 | 21 | 19 | 0.90 | 0.00 | - | yes | Open |
| 1698 | 6.775542512835302 | -0.680833 | -21.9256 | 1 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1705 | 54.032298636208594 | -0.63506 | -21.7804 | 1 | 16 | 14 | 0.67 | 0.00 | - | yes | Open |
| 2360 | 54.616555952347646 | -0.50821 | -17.9645 | 2 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1708 | 55.19125962618352 | -0.771449 | -23.6311 | 0 | 20 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1706 | 55.22819625549356 | -0.667334 | -20.1879 | 0 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1695 | 55.84674998725165 | -0.793139 | -24.4966 | 2 | 21 | 18 | 0.86 | 0.40 | - | yes | Open |
| 2361 | 56.106117735020696 | -0.583201 | -19.2164 | 2 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1794 | 56.218586760286854 | -0.720832 | -22.0849 | 1 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1793 | 56.403487044266605 | -0.726332 | -23.5847 | 1 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2363 | 56.564461650905315 | -0.615544 | -18.3154 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1703 | 56.91349338243778 | -0.690025 | -19.9235 | 1 | 19 | 17 | 0.81 | 0.20 | - | yes | Open |
| 1699 | 56.9997093987669 | -0.706143 | -20.9269 | 1 | 20 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1791 | 57.74465065911244 | -0.77005 | -22.584 | 1 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1790 | 57.88741883654742 | -0.773795 | -23.0962 | 1 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1704 | 58.18824926382433 | -0.718902 | -23.3437 | 2 | 19 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1792 | 59.24380212948986 | -0.677457 | -20.9181 | 1 | 20 | 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
-22.621kcal/mol
Ligand efficiency (LE)
-0.7069kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.952
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
32HA
Physicochemical properties
Molecular weight
434.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.65
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
37.56kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
243.61kcal/mol
Minimised FF energy
206.05kcal/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.