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 (-0.678 kcal/mol/HA)
✓ Good fit quality (FQ -6.60)
✗ Very high strain energy (25.7 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-21.006
kcal/mol
LE
-0.678
kcal/mol/HA
Fit Quality
-6.60
FQ (Leeson)
HAC
31
heavy atoms
MW
420
Da
LogP
2.28
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 25.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 0
Clashes 8
Severe clashes 0
| Final rank | 4.89064321379044 | Score | -21.0055 |
|---|---|---|---|
| Inter norm | -0.718179 | Intra norm | 0.0405834 |
| Top1000 | no | Excluded | no |
| Contacts | 21 | H-bonds | 1 |
| Artifact reason | geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 23.2 | ||
| 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:PRO62;A:SER60;A:THR57;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 | 19 | Native recall | 0.90 |
| Jaccard | 0.83 | 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
No π–π interactions detected for this pose.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1745 | 3.998518430782795 | -0.770494 | -25.0766 | 1 | 20 | 17 | 0.81 | 0.20 | - | no | Open |
| 1746 | 4.065202262385903 | -0.756141 | -21.0674 | 1 | 19 | 17 | 0.81 | 0.20 | - | no | Open |
| 1737 | 4.89064321379044 | -0.718179 | -21.0055 | 1 | 21 | 19 | 0.90 | 0.00 | - | no | Current |
| 1738 | 4.913184270187458 | -0.647947 | -18.2814 | 1 | 17 | 14 | 0.67 | 0.00 | - | no | Open |
| 1747 | 4.926529122189831 | -0.639291 | -16.0412 | 0 | 17 | 17 | 0.81 | 0.00 | - | no | Open |
| 1739 | 5.187076730770625 | -0.702855 | -18.0454 | 1 | 17 | 17 | 0.81 | 0.00 | - | no | Open |
| 1743 | 53.66150760734834 | -0.678043 | -17.5778 | 0 | 17 | 15 | 0.71 | 0.00 | - | no | Open |
| 1742 | 54.15465045631445 | -0.829289 | -21.863 | 1 | 18 | 17 | 0.81 | 0.00 | - | no | Open |
| 1740 | 54.81068322538814 | -0.816568 | -23.662 | 1 | 19 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1741 | 55.93358581936093 | -0.685904 | -20.5607 | 0 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1748 | 56.347388124981265 | -0.66164 | -17.2447 | 0 | 17 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1744 | 57.689646127640366 | -0.731846 | -19.2509 | 1 | 18 | 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
-21.006kcal/mol
Ligand efficiency (LE)
-0.6776kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.601
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
419.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.28
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
25.65kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
139.84kcal/mol
Minimised FF energy
114.19kcal/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.