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 (-0.563 kcal/mol/HA)
✓ Good fit quality (FQ -5.72)
✗ Very high strain energy (35.9 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-20.271
kcal/mol
LE
-0.563
kcal/mol/HA
Fit Quality
-5.72
FQ (Leeson)
HAC
36
heavy atoms
MW
490
Da
LogP
0.64
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 35.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 0
Clashes 9
Severe clashes 0
| Final rank | 5.237294209780871 | Score | -20.2715 |
|---|---|---|---|
| Inter norm | -0.536006 | Intra norm | -0.0270923 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 1 |
| Artifact reason | geometry warning; 11 clashes; 9 protein contact clashes; high strain Δ 22.3 | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:TRP25;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 | 13 | Native recall | 0.62 |
| Jaccard | 0.54 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| 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
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1627 | 4.934278943708995 | -0.647282 | -19.422 | 0 | 20 | 16 | 0.76 | 0.00 | - | no | Open |
| 1630 | 5.237294209780871 | -0.536006 | -20.2715 | 1 | 16 | 13 | 0.62 | 0.20 | - | no | Current |
| 1624 | 6.082021354860677 | -0.612909 | -19.9711 | 1 | 17 | 15 | 0.71 | 0.00 | - | no | Open |
| 1632 | 6.288480903512007 | -0.533864 | -16.8684 | 0 | 17 | 14 | 0.67 | 0.00 | - | no | Open |
| 1628 | 55.253367506957794 | -0.598216 | -21.4108 | 0 | 18 | 18 | 0.86 | 0.00 | - | no | Open |
| 1621 | 7.6638188100739875 | -0.676497 | -17.5697 | 4 | 20 | 17 | 0.81 | 0.20 | - | yes | Open |
| 1623 | 7.702804420042927 | -0.601299 | -21.4581 | 1 | 18 | 18 | 0.86 | 0.20 | - | yes | Open |
| 1631 | 55.0722284641426 | -0.604158 | -16.5418 | 0 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1629 | 55.83643933094138 | -0.500241 | -15.2227 | 0 | 16 | 14 | 0.67 | 0.00 | - | yes | Open |
| 1625 | 56.59004936385561 | -0.529179 | -12.5002 | 0 | 18 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1622 | 57.266610878096444 | -0.669721 | -23.3901 | 1 | 22 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1626 | 58.820663158285655 | -0.714665 | -24.1484 | 3 | 20 | 17 | 0.81 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-20.271kcal/mol
Ligand efficiency (LE)
-0.5631kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.723
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
36HA
Physicochemical properties
Molecular weight
489.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.64
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
35.93kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
328.98kcal/mol
Minimised FF energy
293.06kcal/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.