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 (-0.567 kcal/mol/HA)
✓ Good fit quality (FQ -5.58)
✗ Very high strain energy (26.0 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-18.157
kcal/mol
LE
-0.567
kcal/mol/HA
Fit Quality
-5.58
FQ (Leeson)
HAC
32
heavy atoms
MW
434
Da
LogP
3.26
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 26.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 3
Clashes 11
Severe clashes 1
| Final rank | 56.44407044723197 | Score | -18.1565 |
|---|---|---|---|
| Inter norm | -0.606077 | Intra norm | 0.0386855 |
| Top1000 | no | Excluded | yes |
| Contacts | 17 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 11 clashes; 1 protein clash | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLU31;A:ILE61;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:TRP25;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 | 14 | Native recall | 0.67 |
| Jaccard | 0.58 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1334 | 4.414638115042721 | -0.624803 | -19.8622 | 0 | 21 | 18 | 0.86 | 0.00 | - | no | Open |
| 1326 | 5.282703533180153 | -0.655331 | -20.4648 | 1 | 20 | 17 | 0.81 | 0.00 | - | no | Open |
| 1340 | 54.92782096322541 | -0.570421 | -17.9354 | 0 | 19 | 17 | 0.81 | 0.00 | - | no | Open |
| 1328 | 55.45671029155025 | -0.626766 | -14.4098 | 2 | 20 | 16 | 0.76 | 0.20 | - | yes | Open |
| 1337 | 55.49726454890656 | -0.81498 | -19.5958 | 2 | 18 | 14 | 0.67 | 0.00 | - | yes | Open |
| 1338 | 56.44407044723197 | -0.606077 | -18.1565 | 1 | 17 | 14 | 0.67 | 0.00 | - | yes | Current |
| 1325 | 57.02315745333167 | -0.57959 | -15.1753 | 0 | 20 | 19 | 0.90 | 0.00 | - | yes | Open |
| 1335 | 57.37062292895118 | -0.5812 | -19.9305 | 1 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1331 | 57.5913535929134 | -0.728518 | -23.0293 | 2 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1330 | 57.68308988098646 | -0.624693 | -6.24938 | 2 | 20 | 19 | 0.90 | 0.00 | - | yes | Open |
| 1327 | 58.10915250165218 | -0.645293 | -15.475 | 1 | 19 | 19 | 0.90 | 0.20 | - | yes | Open |
| 1332 | 58.15518045931907 | -0.682865 | -19.0904 | 1 | 20 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1333 | 58.361152740188835 | -0.578993 | -16.8993 | 0 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1336 | 58.46285910833822 | -0.654602 | -19.5014 | 1 | 21 | 17 | 0.81 | 0.20 | - | yes | Open |
| 1339 | 58.808112921879804 | -0.709171 | -21.0527 | 2 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1329 | 58.92034794572214 | -0.872637 | -24.9639 | 3 | 19 | 15 | 0.71 | 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
-18.157kcal/mol
Ligand efficiency (LE)
-0.5674kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.580
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
32HA
Physicochemical properties
Molecular weight
433.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.26
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
26.00kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
105.70kcal/mol
Minimised FF energy
79.71kcal/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.