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 (-0.633 kcal/mol/HA)
✓ Good fit quality (FQ -6.34)
✗ Very high strain energy (21.7 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-21.539
kcal/mol
LE
-0.633
kcal/mol/HA
Fit Quality
-6.34
FQ (Leeson)
HAC
34
heavy atoms
MW
452
Da
LogP
5.08
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 21.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 2
Clashes 4
Severe clashes 0
| Final rank | 4.366935866474199 | Score | -21.5389 |
|---|---|---|---|
| Inter norm | -0.735703 | Intra norm | 0.102207 |
| Top1000 | no | Excluded | no |
| Contacts | 19 | H-bonds | 1 |
| Artifact reason | geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 21.5 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;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 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 848 | 4.3295572903854245 | -0.623854 | -21.0755 | 0 | 19 | 17 | 0.81 | 0.00 | - | no | Open |
| 840 | 4.366935866474199 | -0.735703 | -21.5389 | 1 | 19 | 16 | 0.76 | 0.00 | - | no | Current |
| 837 | 4.492742796357514 | -0.594266 | -18.2124 | 0 | 18 | 16 | 0.76 | 0.00 | - | no | Open |
| 838 | 4.897286338416341 | -0.656979 | -18.4455 | 0 | 18 | 16 | 0.76 | 0.00 | - | no | Open |
| 845 | 5.103350487189659 | -0.575299 | -16.9651 | 0 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 847 | 6.4390275753879695 | -0.688175 | -22.5577 | 0 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 843 | 56.2029369722804 | -0.644104 | -18.0639 | 0 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 844 | 56.21432673151975 | -0.636431 | -20.2472 | 0 | 17 | 14 | 0.67 | 0.00 | - | yes | Open |
| 839 | 57.80367853188009 | -0.631915 | -18.6438 | 0 | 21 | 17 | 0.81 | 0.00 | - | yes | Open |
| 846 | 57.89728760767262 | -0.624734 | -18.0002 | 0 | 21 | 18 | 0.86 | 0.00 | - | yes | Open |
| 842 | 57.92328572600567 | -0.771651 | -27.7765 | 0 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 841 | 58.88401008689944 | -0.639912 | -20.2647 | 0 | 19 | 16 | 0.76 | 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
-21.539kcal/mol
Ligand efficiency (LE)
-0.6335kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.339
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
451.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.08
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.73kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
109.23kcal/mol
Minimised FF energy
87.50kcal/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.