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 (-0.860 kcal/mol/HA)
✓ Good fit quality (FQ -8.30)
✗ Very high strain energy (20.4 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-25.804
kcal/mol
LE
-0.860
kcal/mol/HA
Fit Quality
-8.30
FQ (Leeson)
HAC
30
heavy atoms
MW
458
Da
LogP
4.80
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 20.4 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 1
Clashes 14
Severe clashes 0
| Final rank | 5.980964198371922 | Score | -25.8036 |
|---|---|---|---|
| Inter norm | -0.887403 | Intra norm | 0.0272832 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 2 |
| Artifact reason | geometry warning; 8 clashes; 14 protein contact clashes; high strain Δ 24.2 | ||
| Residues | A:ARG29;A:ASP22;A:GLY21;A:ILE61;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:VAL116 | ||
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2484 | 2.499132920921042 | -0.680935 | -22.9263 | 3 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 3712 | 2.647011809040621 | -0.735126 | -21.668 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2484 | 3.846545882584538 | -0.946387 | -24.5689 | 8 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 2483 | 4.246930334015224 | -0.909038 | -21.2851 | 10 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 3222 | 4.283262612837954 | -1.05588 | -30.4855 | 5 | 17 | 11 | 0.52 | 0.20 | - | no | Open |
| 3220 | 4.824814804671836 | -0.937998 | -27.9742 | 6 | 16 | 11 | 0.52 | 0.40 | - | no | Open |
| 3221 | 5.980964198371922 | -0.887403 | -25.8036 | 2 | 17 | 12 | 0.57 | 0.00 | - | no | Current |
| 2483 | 4.143604472070661 | -0.907597 | -28.7047 | 4 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3711 | 5.252120423014254 | -0.722174 | -20.4907 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3715 | 5.440205921014787 | -0.75736 | -23.3478 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3716 | 5.593555327760775 | -0.680524 | -20.8051 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2485 | 7.338989787976158 | -0.772894 | -24.985 | 3 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2487 | 7.34167277925582 | -0.826619 | -25.2416 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3714 | 7.469784784176161 | -0.738585 | -20.7075 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3713 | 7.790308620947849 | -0.750844 | -20.8869 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2488 | 8.225982386708194 | -0.88151 | -25.6059 | 6 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3219 | 8.446154916945021 | -0.945501 | -29.2537 | 7 | 16 | 11 | 0.52 | 0.40 | - | yes | Open |
| 2486 | 10.14761632715727 | -0.742233 | -20.638 | 7 | 11 | 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
-25.804kcal/mol
Ligand efficiency (LE)
-0.8601kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.297
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
457.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.80
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
20.41kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
31.23kcal/mol
Minimised FF energy
10.81kcal/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.