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 (-0.682 kcal/mol/HA)
✓ Good fit quality (FQ -6.76)
✗ Very high strain energy (28.4 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-22.496
kcal/mol
LE
-0.682
kcal/mol/HA
Fit Quality
-6.76
FQ (Leeson)
HAC
33
heavy atoms
MW
450
Da
LogP
0.01
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 28.4 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 1
Clashes 5
Severe clashes 0
| Final rank | 4.560105507831276 | Score | -22.4957 |
|---|---|---|---|
| Inter norm | -0.64096 | Intra norm | -0.0407264 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 1 |
| Artifact reason | geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 27.2 | ||
| Residues | A:ALA10;A:ARG29;A:ASP22;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;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 | 12 | Native recall | 0.57 |
| Jaccard | 0.46 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2434 | 3.1079258186620717 | -0.601645 | -18.2076 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2436 | 4.300386805490705 | -0.683948 | -23.9823 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2429 | 4.455857274406283 | -0.565778 | -16.9575 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1732 | 4.547353225633012 | -0.744656 | -23.8823 | 1 | 20 | 17 | 0.81 | 0.20 | - | no | Open |
| 1733 | 4.560105507831276 | -0.64096 | -22.4957 | 1 | 17 | 12 | 0.57 | 0.00 | - | no | Current |
| 2438 | 4.5888185330018345 | -0.623046 | -21.1853 | 2 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1731 | 5.151099213656978 | -0.651306 | -16.3025 | 1 | 22 | 19 | 0.90 | 0.20 | - | no | Open |
| 2428 | 5.337057326937625 | -0.594079 | -17.561 | 1 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2431 | 7.3437952716194985 | -0.601358 | -16.8597 | 2 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 2437 | 53.37716229562133 | -0.610869 | -21.6118 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2432 | 53.3913874837364 | -0.613376 | -20.3513 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2435 | 53.96999376287769 | -0.529612 | -15.0646 | 1 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1734 | 54.09601589462951 | -0.669571 | -23.4498 | 1 | 17 | 14 | 0.67 | 0.20 | - | yes | Open |
| 1736 | 54.124557313106344 | -0.719268 | -22.2132 | 1 | 18 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1730 | 55.4637157847372 | -0.675688 | -17.9291 | 1 | 17 | 16 | 0.76 | 0.00 | - | yes | Open |
| 2433 | 55.57537304737658 | -0.699829 | -21.6679 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2430 | 55.6045826652825 | -0.67118 | -24.0459 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1729 | 56.42982171467432 | -0.749574 | -21.7766 | 1 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1735 | 57.285112782953995 | -0.690169 | -20.5347 | 1 | 16 | 14 | 0.67 | 0.00 | - | yes | Open |
| 2439 | 58.57050032902899 | -0.639724 | -14.7434 | 2 | 16 | 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
-22.496kcal/mol
Ligand efficiency (LE)
-0.6817kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.764
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
449.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.01
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
28.40kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
284.19kcal/mol
Minimised FF energy
255.79kcal/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.