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 (-1.219 kcal/mol/HA)
✓ Good fit quality (FQ -9.53)
✓ Strong H-bond network (9 bonds)
✗ Very high strain energy (32.3 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-20.724
kcal/mol
LE
-1.219
kcal/mol/HA
Fit Quality
-9.53
FQ (Leeson)
HAC
17
heavy atoms
MW
232
Da
LogP
-0.99
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 32.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 9
Hydrophobic 15
π–π 2
Clashes 7
Severe clashes 1
| Final rank | 6.8246443475113505 | Score | -20.7245 |
|---|---|---|---|
| Inter norm | -1.38126 | Intra norm | 0.162177 |
| Top1000 | no | Excluded | yes |
| Contacts | 12 | H-bonds | 9 |
| Artifact reason | excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 51.2 | ||
| Residues | A:ARG17;A:HIS241;A:LEU18;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR194;D:ARG287 | ||
Protein summary
308 residues
| Protein target | T04 | Atoms | 4210 |
|---|---|---|---|
| Residues | 308 | Chains | 3 |
| Residue summary | LEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 7PXX | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 8 |
| IFP residues | A:ARG17; A:ASP181; A:GLY225; A:HIS241; A:LEU188; A:LEU226; A:LEU229; A:LYS198; A:MET233; A:NDP302; A:PHE113; A:PRO115; A:SER111; A:SER112; A:SER227; A:TYR191; A:TYR194; A:VAL230; D:ARG287 | ||
| Current overlap | 11 | Native recall | 0.58 |
| Jaccard | 0.55 | RMSD | - |
| H-bond strict | 3 | Strict recall | 0.50 |
| H-bond same residue+role | 2 | Role recall | 0.40 |
| H-bond same residue | 2 | Residue recall | 0.40 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 937 | 2.4148800542301965 | -1.51727 | -25.0218 | 6 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 402 | 2.4390965834689524 | -1.7656 | -31.6437 | 13 | 11 | 11 | 0.58 | 0.80 | - | no | Open |
| 589 | 2.9039670842490644 | -1.46649 | -27.8436 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1381 | 3.411492266145569 | -1.08304 | -18.7427 | 7 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 588 | 3.721599539499021 | -1.34499 | -23.4865 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 397 | 4.289712473650642 | -1.50395 | -20.6152 | 13 | 13 | 12 | 0.63 | 0.80 | - | no | Open |
| 1380 | 5.544253129452965 | -1.16066 | -18.8993 | 7 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 936 | 4.077173571531417 | -1.45164 | -24.3531 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 400 | 4.798722845957986 | -1.47873 | -24.0411 | 7 | 12 | 12 | 0.63 | 0.80 | - | yes | Open |
| 398 | 5.173685611942922 | -1.69808 | -28.1451 | 8 | 13 | 13 | 0.68 | 0.80 | - | yes | Open |
| 401 | 6.8246443475113505 | -1.38126 | -20.7245 | 9 | 12 | 11 | 0.58 | 0.40 | - | yes | Current |
| 399 | 9.27747335375351 | -1.38417 | -18.3264 | 10 | 11 | 11 | 0.58 | 0.80 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-20.724kcal/mol
Ligand efficiency (LE)
-1.2191kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.533
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
17HA
Physicochemical properties
Molecular weight
232.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.99
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
32.35kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
50.58kcal/mol
Minimised FF energy
18.23kcal/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.