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.
✓ Strong H-bond network (8 bonds)
✗ Very high strain energy (27.5 kcal/mol)
ℹ SASA not computed
HAC
32
heavy atoms
MW
439
Da
LogP
-0.30
cLogP
Overall: Likely artefact or unreliable pose
Binding evidence: weak
Native-like contacts: strong
Ligand efficiency: weak
Geometry reliability: low
Reason: geometry warning, strain 27.5 kcal/mol
Interaction summary
Collapsible panels
H-bonds 8
Hydrophobic 18
π–π 4
Clashes 6
Severe clashes 3
| Final rank | - | Score | - |
|---|---|---|---|
| Inter norm | - | Intra norm | - |
| Top1000 | no | Excluded | no |
| Contacts | 19 | H-bonds | 8 |
| Artifact reason | Native reference ligand | ||
| 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 | ||
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 | 19 | Native recall | 1.00 |
| Jaccard | 1.00 | RMSD | 0.00 Å |
| H-bond strict | 6 | Strict recall | 1.00 |
| H-bond same residue+role | 5 | Role recall | 1.00 |
| H-bond same residue | 5 | Residue recall | 1.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| - ★ Native | - | - | - | 8 | 19 | 19 | 1.00 | 1.00 | 0.00 Å | no | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Heavy atom count
32HA
Physicochemical properties
Molecular weight
439.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.30
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.54kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
207.30kcal/mol
Minimised FF energy
179.77kcal/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.