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 (-0.531 kcal/mol/HA)
✓ Good fit quality (FQ -5.23)
✗ Very high strain energy (23.7 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-17.005
kcal/mol
LE
-0.531
kcal/mol/HA
Fit Quality
-5.23
FQ (Leeson)
HAC
32
heavy atoms
MW
434
Da
LogP
3.26
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 23.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 2
Clashes 8
Severe clashes 0
| Final rank | 54.63520080120113 | Score | -17.0053 |
|---|---|---|---|
| Inter norm | -0.556979 | Intra norm | 0.0255647 |
| Top1000 | no | Excluded | no |
| Contacts | 20 | H-bonds | 1 |
| Artifact reason | geometry warning; 12 clashes; 8 protein contact clashes | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;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 | 16 | Native recall | 0.76 |
| Jaccard | 0.64 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1321 | 4.447365121142325 | -0.510365 | -12.4257 | 1 | 15 | 12 | 0.57 | 0.00 | - | no | Open |
| 1320 | 4.642518424132285 | -0.593666 | -16.1833 | 0 | 18 | 15 | 0.71 | 0.00 | - | no | Open |
| 1316 | 4.709779236245509 | -0.575202 | -18.4096 | 0 | 17 | 17 | 0.81 | 0.00 | - | no | Open |
| 1312 | 7.228478813679798 | -0.697559 | -13.4692 | 0 | 22 | 18 | 0.86 | 0.00 | - | no | Open |
| 1318 | 53.86795922307394 | -0.61179 | -19.5521 | 0 | 21 | 18 | 0.86 | 0.00 | - | no | Open |
| 1324 | 54.63520080120113 | -0.556979 | -17.0053 | 1 | 20 | 16 | 0.76 | 0.00 | - | no | Current |
| 1315 | 55.16648896161168 | -0.754032 | -22.678 | 1 | 23 | 19 | 0.90 | 0.00 | - | yes | Open |
| 1310 | 55.61044564829666 | -0.653128 | -21.3775 | 1 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1309 | 55.76190127404837 | -0.547391 | -13.7111 | 1 | 19 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1313 | 55.794413469951216 | -0.753903 | -17.0306 | 3 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1314 | 56.71434976946213 | -0.570066 | -4.51698 | 1 | 20 | 19 | 0.90 | 0.00 | - | yes | Open |
| 1311 | 57.55833326861145 | -0.581995 | -14.6443 | 0 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1317 | 57.881109294782945 | -0.59117 | -9.82728 | 0 | 20 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1319 | 57.979457399511965 | -0.623997 | -18.8615 | 1 | 20 | 17 | 0.81 | 0.20 | - | yes | Open |
| 1322 | 58.36433800471837 | -0.559556 | -13.7987 | 1 | 19 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1323 | 59.631057968599535 | -0.704799 | -21.0531 | 2 | 20 | 18 | 0.86 | 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
-17.005kcal/mol
Ligand efficiency (LE)
-0.5314kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.226
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
32HA
Physicochemical properties
Molecular weight
433.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.26
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
23.74kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
103.61kcal/mol
Minimised FF energy
79.88kcal/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.