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 (-0.808 kcal/mol/HA)
✓ Good fit quality (FQ -7.71)
✓ Strong H-bond network (6 bonds)
✗ Very high strain energy (21.7 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-23.436
kcal/mol
LE
-0.808
kcal/mol/HA
Fit Quality
-7.71
FQ (Leeson)
HAC
29
heavy atoms
MW
394
Da
LogP
2.53
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 21.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 24
π–π 2
Clashes 5
Severe clashes 0
| Final rank | 4.706250447759956 | Score | -23.4358 |
|---|---|---|---|
| Inter norm | -0.833621 | Intra norm | 0.0254905 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 6 |
| Artifact reason | geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 21.8 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;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 | 3 | Strict recall | 0.60 |
| H-bond same residue+role | 3 | Role recall | 0.60 |
| H-bond same residue | 3 | Residue recall | 0.60 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2590 | 4.706250447759956 | -0.833621 | -23.4358 | 6 | 17 | 14 | 0.67 | 0.60 | - | no | Current |
| 2588 | 4.968080808381747 | -0.811781 | -19.4577 | 6 | 21 | 17 | 0.81 | 0.20 | - | no | Open |
| 1453 | 5.740882612135731 | -0.73267 | -13.7467 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2591 | 5.5744346196256505 | -0.820502 | -22.5228 | 6 | 19 | 14 | 0.67 | 0.60 | - | yes | Open |
| 2589 | 6.603823955747677 | -0.813845 | -21.696 | 6 | 20 | 20 | 0.95 | 0.60 | - | yes | Open |
| 1456 | 6.7548254214631145 | -0.84613 | -18.8376 | 6 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1455 | 7.154929355403162 | -0.680983 | -16.7214 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1458 | 7.418837087758413 | -0.742661 | -16.6084 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2593 | 7.693141191550187 | -0.755086 | -19.9252 | 3 | 18 | 16 | 0.76 | 0.20 | - | yes | Open |
| 1454 | 9.551384463933148 | -0.764115 | -18.49 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2592 | 11.45660689996858 | -0.771262 | -18.7367 | 6 | 20 | 16 | 0.76 | 0.20 | - | yes | Open |
| 1457 | 14.189148538506062 | -0.821706 | -17.9273 | 9 | 15 | 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
-23.436kcal/mol
Ligand efficiency (LE)
-0.8081kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.714
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
394.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.53
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.69kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
82.34kcal/mol
Minimised FF energy
60.65kcal/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.