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 (-0.513 kcal/mol/HA)
✓ Good fit quality (FQ -5.32)
✓ Strong H-bond network (7 bonds)
✗ Very high strain energy (40.9 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-20.005
kcal/mol
LE
-0.513
kcal/mol/HA
Fit Quality
-5.32
FQ (Leeson)
HAC
39
heavy atoms
MW
528
Da
LogP
2.24
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 40.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 7
Hydrophobic 24
π–π 5
Clashes 16
Severe clashes 3
| Final rank | 15.024825254720277 | Score | -20.0045 |
|---|---|---|---|
| Inter norm | -0.649781 | Intra norm | 0.136845 |
| Top1000 | no | Excluded | yes |
| Contacts | 14 | H-bonds | 7 |
| Artifact reason | excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 46.2 | ||
| Residues | A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL230;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 | 14 | Native recall | 0.74 |
| Jaccard | 0.74 | RMSD | - |
| H-bond strict | 5 | Strict recall | 0.83 |
| H-bond same residue+role | 4 | Role recall | 0.80 |
| H-bond same residue | 4 | Residue recall | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 57 | 4.558706331096513 | -0.969977 | -38.7032 | 9 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 56 | 5.316952564828583 | -0.923397 | -38.9963 | 7 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 58 | 6.075260472483174 | -0.962437 | -40.2519 | 7 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 72 | 8.918246884165283 | -0.598542 | -20.7155 | 12 | 22 | 0 | 0.00 | 0.00 | - | no | Open |
| 98 | 9.117215121004701 | -0.69453 | -22.5704 | 11 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 8 | 9.31166288367184 | -0.661104 | -16.044 | 3 | 15 | 13 | 0.68 | 0.20 | - | no | Open |
| 6 | 11.706246338544839 | -0.846386 | -25.6976 | 5 | 15 | 14 | 0.74 | 0.80 | - | yes | Open |
| 73 | 14.994885260763583 | -0.631646 | -24.6039 | 3 | 23 | 0 | 0.00 | 0.00 | - | yes | Open |
| 7 | 15.024825254720277 | -0.649781 | -20.0045 | 7 | 14 | 14 | 0.74 | 0.80 | - | yes | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-20.005kcal/mol
Ligand efficiency (LE)
-0.5129kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.323
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
39HA
Physicochemical properties
Molecular weight
527.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.24
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
40.89kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
108.90kcal/mol
Minimised FF energy
68.02kcal/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.