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
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.860 kcal/mol/HA)
✓ Good fit quality (FQ -7.82)
✗ High strain energy (14.2 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-21.500
kcal/mol
LE
-0.860
kcal/mol/HA
Fit Quality
-7.82
FQ (Leeson)
HAC
25
heavy atoms
MW
333
Da
LogP
2.66
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 14.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 2
Clashes 7
Severe clashes 1
| Final rank | 4.889083601580632 | Score | -21.5005 |
|---|---|---|---|
| Inter norm | -0.982322 | Intra norm | 0.122303 |
| Top1000 | no | Excluded | yes |
| Contacts | 14 | H-bonds | 2 |
| Artifact reason | excluded; geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 17.1 | ||
| Residues | A:ALA10;A:ARG29;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;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 | 10 | Native recall | 0.48 |
| Jaccard | 0.40 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2162 | 2.9229996401785945 | -0.963315 | -23.4056 | 3 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 3038 | 3.2235175485160297 | -0.947757 | -22.9897 | 2 | 17 | 17 | 0.81 | 0.20 | - | no | Open |
| 3040 | 3.5342847236341126 | -0.974722 | -24.7949 | 2 | 16 | 16 | 0.76 | 0.20 | - | no | Open |
| 2279 | 4.309629141589049 | -1.01231 | -24.6167 | 2 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2277 | 4.5141769966606615 | -0.954387 | -24.2737 | 1 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 3039 | 4.889083601580632 | -0.982322 | -21.5005 | 2 | 14 | 10 | 0.48 | 0.20 | - | yes | Current |
| 3041 | 5.371919715087432 | -0.881115 | -18.7058 | 1 | 16 | 16 | 0.76 | 0.20 | - | yes | Open |
| 2278 | 6.8513170825807705 | -0.964752 | -20.2175 | 2 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2280 | 7.769774725740086 | -1.10015 | -26.0693 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2163 | 8.836912964051276 | -1.01737 | -22.0739 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2164 | 9.412729799491025 | -1.06641 | -24.4858 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2165 | 11.056390803496809 | -1.10482 | -21.3976 | 7 | 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
-21.500kcal/mol
Ligand efficiency (LE)
-0.8600kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.818
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
333.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.66
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
14.22kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
9.48kcal/mol
Minimised FF energy
-4.74kcal/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.