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 (-0.848 kcal/mol/HA)
✓ Good fit quality (FQ -8.09)
✗ High strain energy (19.3 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-24.584
kcal/mol
LE
-0.848
kcal/mol/HA
Fit Quality
-8.09
FQ (Leeson)
HAC
29
heavy atoms
MW
426
Da
LogP
5.37
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 19.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 2
Clashes 7
Severe clashes 0
| Final rank | 5.299452533493081 | Score | -24.5843 |
|---|---|---|---|
| Inter norm | -0.876449 | Intra norm | 0.0287154 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 1 |
| Artifact reason | geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 21.6 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;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 | 15 | Native recall | 0.71 |
| Jaccard | 0.62 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1991 | 4.819490143075884 | -0.90653 | -20.8931 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1475 | 4.962740542105822 | -0.773146 | -20.2159 | 1 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2899 | 5.299452533493081 | -0.876449 | -24.5843 | 1 | 18 | 15 | 0.71 | 0.20 | - | no | Current |
| 2834 | 5.542241361549774 | -0.914506 | -23.3014 | 2 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1476 | 5.561559224811429 | -0.838818 | -22.236 | 1 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1478 | 5.613641932231067 | -0.69062 | -16.7448 | 1 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1477 | 5.775010971811956 | -0.747567 | -19.1127 | 1 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2833 | 6.272852567478617 | -0.840999 | -19.4932 | 4 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2835 | 6.338854012321318 | -0.96341 | -25.2468 | 1 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2832 | 6.385159074029015 | -0.900025 | -25.7287 | 3 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2900 | 7.102127522241116 | -0.821543 | -23.5752 | 2 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 2898 | 7.495613616474527 | -0.846231 | -19.0087 | 6 | 17 | 17 | 0.81 | 0.60 | - | yes | Open |
| 1992 | 8.7860722877612 | -0.909917 | -24.0506 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1989 | 9.785917294222623 | -0.890102 | -20.8213 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2901 | 10.45431561116286 | -0.82708 | -23.7783 | 2 | 18 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1990 | 10.521905467957987 | -0.862785 | -18.6992 | 5 | 17 | 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
-24.584kcal/mol
Ligand efficiency (LE)
-0.8477kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.092
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
425.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.37
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
19.27kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
73.81kcal/mol
Minimised FF energy
54.54kcal/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.