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 (-0.847 kcal/mol/HA)
✓ Good fit quality (FQ -7.70)
✓ Strong H-bond network (6 bonds)
✗ Very high strain energy (37.5 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-21.172
kcal/mol
LE
-0.847
kcal/mol/HA
Fit Quality
-7.70
FQ (Leeson)
HAC
25
heavy atoms
MW
384
Da
LogP
1.87
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 37.5 kcal/mol
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 24
π–π 2
Clashes 9
Severe clashes 2
| Final rank | 7.5124107863560985 | Score | -21.172 |
|---|---|---|---|
| Inter norm | -1.05725 | Intra norm | 0.210365 |
| Top1000 | no | Excluded | yes |
| Contacts | 16 | H-bonds | 6 |
| Artifact reason | excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 38.0 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:TRP25;A:TYR34;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 | 11 | Native recall | 0.52 |
| Jaccard | 0.42 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2205 | 2.581941834211034 | -1.00758 | -23.7477 | 6 | 16 | 12 | 0.57 | 0.40 | - | no | Open |
| 2206 | 2.8923045762853272 | -1.21237 | -31.1001 | 7 | 15 | 11 | 0.52 | 0.40 | - | no | Open |
| 2296 | 3.371564328633747 | -1.00215 | -24.7962 | 5 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2297 | 4.236341045711411 | -1.01247 | -22.307 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2949 | 4.785411910617647 | -1.01908 | -21.7728 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1230 | 6.209533730850848 | -0.97911 | -23.9362 | 5 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 2207 | 4.87556894993375 | -1.10037 | -28.928 | 6 | 15 | 11 | 0.52 | 0.40 | - | yes | Open |
| 2208 | 7.073537330136175 | -0.932216 | -23.3501 | 5 | 13 | 9 | 0.43 | 0.20 | - | yes | Open |
| 2209 | 7.5124107863560985 | -1.05725 | -21.172 | 6 | 16 | 11 | 0.52 | 0.20 | - | yes | Current |
| 1229 | 7.901848525229564 | -0.906066 | -23.6173 | 8 | 18 | 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
-21.172kcal/mol
Ligand efficiency (LE)
-0.8469kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.699
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
383.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.87
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
37.48kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-3.47kcal/mol
Minimised FF energy
-40.95kcal/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.