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 (-0.636 kcal/mol/HA)
✓ Good fit quality (FQ -6.42)
✗ Very high strain energy (34.5 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-22.279
kcal/mol
LE
-0.636
kcal/mol/HA
Fit Quality
-6.42
FQ (Leeson)
HAC
35
heavy atoms
MW
474
Da
LogP
2.29
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 34.5 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 2
Clashes 6
Severe clashes 1
| Final rank | 55.92799797916076 | Score | -22.2792 |
|---|---|---|---|
| Inter norm | -0.687967 | Intra norm | 0.0514177 |
| Top1000 | no | Excluded | yes |
| Contacts | 18 | H-bonds | 2 |
| Artifact reason | excluded; geometry warning; 16 clashes; 1 protein clash | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;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 | 17 | Native recall | 0.81 |
| Jaccard | 0.77 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1690 | 4.139253699145183 | -0.640127 | -21.8229 | 0 | 18 | 16 | 0.76 | 0.00 | - | no | Open |
| 2393 | 4.556645021606059 | -0.574573 | -20.3252 | 0 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1686 | 4.765956123115348 | -0.701663 | -23.238 | 1 | 18 | 16 | 0.76 | 0.00 | - | no | Open |
| 2394 | 5.092747333470552 | -0.61752 | -20.4453 | 1 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2397 | 5.164233783323646 | -0.52205 | -18.6943 | 0 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2388 | 5.224683613549873 | -0.568704 | -21.1131 | 1 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2395 | 5.535991576416797 | -0.618868 | -20.9122 | 2 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1691 | 5.6528616715540165 | -0.625081 | -20.2919 | 0 | 18 | 16 | 0.76 | 0.00 | - | no | Open |
| 1689 | 5.793471843964305 | -0.550151 | -17.1909 | 0 | 17 | 15 | 0.71 | 0.00 | - | no | Open |
| 1685 | 6.007538655271793 | -0.628033 | -24.0747 | 0 | 18 | 15 | 0.71 | 0.00 | - | no | Open |
| 2389 | 6.207081991294748 | -0.561869 | -20.5457 | 1 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2390 | 6.6761583065321135 | -0.6451 | -21.2028 | 1 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1687 | 9.103784615043438 | -0.564845 | -19.7451 | 0 | 18 | 15 | 0.71 | 0.00 | - | no | Open |
| 2392 | 54.817570671989 | -0.615461 | -20.7388 | 1 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2398 | 5.941656091052088 | -0.555668 | -18.5058 | 0 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2396 | 8.048595874523157 | -0.68237 | -22.9115 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1688 | 55.92799797916076 | -0.687967 | -22.2792 | 2 | 18 | 17 | 0.81 | 0.00 | - | yes | Current |
| 1692 | 57.129558873322104 | -0.704416 | -22.7347 | 2 | 18 | 17 | 0.81 | 0.00 | - | yes | Open |
| 2391 | 57.13284752357958 | -0.647544 | -21.1325 | 2 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2399 | 58.20936197376648 | -0.612942 | -20.666 | 2 | 14 | 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
-22.279kcal/mol
Ligand efficiency (LE)
-0.6365kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.421
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
473.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.29
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
34.51kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
174.07kcal/mol
Minimised FF energy
139.56kcal/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.