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 (-0.493 kcal/mol/HA)
✓ Good fit quality (FQ -4.98)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (44.0 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-17.274
kcal/mol
LE
-0.493
kcal/mol/HA
Fit Quality
-4.98
FQ (Leeson)
HAC
35
heavy atoms
MW
485
Da
LogP
-0.78
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 44.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 24
π–π 1
Clashes 10
Severe clashes 0
| Final rank | 7.540984245901104 | Score | -17.274 |
|---|---|---|---|
| Inter norm | -0.625524 | Intra norm | 0.131981 |
| Top1000 | no | Excluded | no |
| Contacts | 19 | H-bonds | 4 |
| Artifact reason | geometry warning; 11 clashes; 10 protein contact clashes; high strain Δ 56.7 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR57;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 | 16 | Native recall | 0.76 |
| Jaccard | 0.67 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 141 | 6.109918695097878 | -0.674726 | -24.4437 | 3 | 20 | 18 | 0.86 | 0.20 | - | no | Open |
| 139 | 6.233302486756116 | -0.62608 | -19.2489 | 5 | 21 | 19 | 0.90 | 0.40 | - | no | Open |
| 140 | 7.263628854218748 | -0.699507 | -23.9296 | 4 | 20 | 18 | 0.86 | 0.40 | - | no | Open |
| 138 | 7.507012081427227 | -0.71572 | -28.6525 | 4 | 18 | 17 | 0.81 | 0.40 | - | no | Open |
| 131 | 7.540984245901104 | -0.625524 | -17.274 | 4 | 19 | 16 | 0.76 | 0.20 | - | no | Current |
| 133 | 8.448184908116264 | -0.539608 | -14.8545 | 3 | 20 | 15 | 0.71 | 0.20 | - | yes | Open |
| 137 | 55.63870978838246 | -0.614075 | -18.5525 | 8 | 17 | 17 | 0.81 | 0.60 | - | yes | Open |
| 136 | 55.760621921741276 | -0.632394 | -17.1894 | 3 | 19 | 16 | 0.76 | 0.40 | - | yes | Open |
| 135 | 57.017404098365894 | -0.588917 | -15.5399 | 5 | 18 | 16 | 0.76 | 0.00 | - | yes | Open |
| 142 | 57.069285635116294 | -0.714395 | -23.2458 | 8 | 21 | 18 | 0.86 | 0.60 | - | yes | Open |
| 132 | 57.50461357813901 | -0.517806 | -17.3205 | 4 | 18 | 15 | 0.71 | 0.20 | - | yes | Open |
| 134 | 58.02081036574278 | -0.63443 | -12.0388 | 6 | 20 | 17 | 0.81 | 0.40 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-17.274kcal/mol
Ligand efficiency (LE)
-0.4935kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.978
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
484.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.78
Lipinski: ≤ 5
Rotatable bonds
10
Conformational strain (MMFF94s)
Strain energy (ΔE)
44.01kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
161.96kcal/mol
Minimised FF energy
117.95kcal/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.