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 (-0.633 kcal/mol/HA)
✓ Good fit quality (FQ -6.43)
✗ Very high strain energy (23.5 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-22.778
kcal/mol
LE
-0.633
kcal/mol/HA
Fit Quality
-6.43
FQ (Leeson)
HAC
36
heavy atoms
MW
490
Da
LogP
1.53
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 23.5 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 1
Clashes 6
Severe clashes 1
| Final rank | 6.586069313395369 | Score | -22.778 |
|---|---|---|---|
| Inter norm | -0.691163 | Intra norm | 0.0584404 |
| Top1000 | no | Excluded | yes |
| Contacts | 21 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 21.5 | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;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 | 18 | Native recall | 0.86 |
| Jaccard | 0.75 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1156 | 5.3709290324329695 | -0.550656 | -15.109 | 0 | 20 | 17 | 0.81 | 0.00 | - | no | Open |
| 1143 | 5.994749860456529 | -0.693298 | -20.6459 | 2 | 20 | 16 | 0.76 | 0.00 | - | no | Open |
| 1142 | 6.140436995124194 | -0.654868 | -19.1632 | 1 | 19 | 17 | 0.81 | 0.20 | - | no | Open |
| 1150 | 6.213173249337291 | -0.60222 | -21.7466 | 0 | 21 | 17 | 0.81 | 0.00 | - | no | Open |
| 1140 | 6.831824195491699 | -0.601426 | -18.8562 | 1 | 18 | 16 | 0.76 | 0.20 | - | no | Open |
| 1158 | 7.29218874991262 | -0.509455 | -17.8745 | 1 | 15 | 12 | 0.57 | 0.00 | - | no | Open |
| 1139 | 55.39653867829376 | -0.587107 | -19.3193 | 1 | 21 | 18 | 0.86 | 0.00 | - | no | Open |
| 1144 | 55.40786625096253 | -0.706021 | -12.2414 | 2 | 19 | 15 | 0.71 | 0.00 | - | no | Open |
| 1155 | 5.8442150478656645 | -0.689296 | -23.2479 | 2 | 20 | 18 | 0.86 | 0.20 | - | yes | Open |
| 1147 | 6.586069313395369 | -0.691163 | -22.778 | 1 | 21 | 18 | 0.86 | 0.20 | - | yes | Current |
| 1151 | 6.5895575386782514 | -0.649408 | -18.1529 | 1 | 19 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1159 | 55.8028148141588 | -0.641048 | -17.6935 | 1 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1148 | 56.14960401798292 | -0.559651 | -15.6027 | 0 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1160 | 56.59817530417542 | -0.696271 | -11.367 | 2 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1153 | 56.75734536693511 | -0.487682 | -17.5006 | 0 | 16 | 13 | 0.62 | 0.00 | - | yes | Open |
| 1152 | 57.2197522411564 | -0.619698 | -12.7051 | 1 | 19 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1157 | 57.36949336558142 | -0.534168 | -15.7096 | 1 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1141 | 58.06926845329644 | -0.615657 | -18.0588 | 2 | 20 | 17 | 0.81 | 0.20 | - | yes | Open |
| 1154 | 58.192520231398056 | -0.572337 | -17.1897 | 0 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1145 | 58.22371591983476 | -0.502335 | -20.4497 | 0 | 14 | 10 | 0.48 | 0.00 | - | yes | Open |
| 1146 | 58.37647200814615 | -0.583226 | -19.5143 | 0 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1149 | 58.91946296881885 | -0.522857 | -18.5279 | 0 | 18 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1137 | 59.16085453786904 | -0.600063 | -8.64062 | 0 | 21 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1138 | 61.00934880824799 | -0.678656 | -24.2355 | 1 | 21 | 18 | 0.86 | 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
-22.778kcal/mol
Ligand efficiency (LE)
-0.6327kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.431
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
36HA
Physicochemical properties
Molecular weight
489.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.53
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
23.49kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
208.42kcal/mol
Minimised FF energy
184.93kcal/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.