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 (-0.644 kcal/mol/HA)
✓ Good fit quality (FQ -6.28)
✗ Very high strain energy (24.0 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-19.971
kcal/mol
LE
-0.644
kcal/mol/HA
Fit Quality
-6.28
FQ (Leeson)
HAC
31
heavy atoms
MW
425
Da
LogP
4.15
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 24.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 2
Clashes 8
Severe clashes 0
| Final rank | 5.586269427067821 | Score | -19.9707 |
|---|---|---|---|
| Inter norm | -0.626767 | Intra norm | -0.0174508 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 2 |
| Artifact reason | geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 24.1 | ||
| Residues | A:ALA10;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE135;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:THR57;A:TYR122;A:TYR34;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 | 13 | Native recall | 0.62 |
| Jaccard | 0.52 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 3151 | 4.659490108673696 | -0.637648 | -21.3156 | 2 | 18 | 16 | 0.76 | 0.00 | - | no | Open |
| 3142 | 5.562727022591042 | -0.806265 | -25.2638 | 1 | 20 | 17 | 0.81 | 0.20 | - | no | Open |
| 3153 | 5.586269427067821 | -0.626767 | -19.9707 | 2 | 17 | 13 | 0.62 | 0.00 | - | no | Current |
| 3150 | 6.005449875317566 | -0.7345 | -26.0008 | 3 | 20 | 18 | 0.86 | 0.20 | - | no | Open |
| 3149 | 6.028606612127717 | -0.670796 | -21.398 | 2 | 17 | 13 | 0.62 | 0.00 | - | no | Open |
| 3143 | 6.67389038121394 | -0.65005 | -21.2745 | 1 | 17 | 16 | 0.76 | 0.00 | - | no | Open |
| 3147 | 6.09793408903135 | -0.734675 | -24.1721 | 3 | 19 | 17 | 0.81 | 0.20 | - | yes | Open |
| 3148 | 7.577431668140061 | -0.692616 | -24.2285 | 2 | 18 | 16 | 0.76 | 0.20 | - | yes | Open |
| 3145 | 7.716317178959634 | -0.697446 | -20.0524 | 1 | 18 | 15 | 0.71 | 0.00 | - | yes | Open |
| 3152 | 55.87331925906723 | -0.814105 | -26.5705 | 2 | 18 | 16 | 0.76 | 0.20 | - | yes | Open |
| 3146 | 56.67874933950633 | -0.706187 | -26.8768 | 3 | 14 | 11 | 0.52 | 0.00 | - | yes | Open |
| 3144 | 57.91198691223301 | -0.83229 | -28.4262 | 2 | 19 | 16 | 0.76 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-19.971kcal/mol
Ligand efficiency (LE)
-0.6442kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.276
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
425.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.15
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
23.95kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
155.09kcal/mol
Minimised FF energy
131.14kcal/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.