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 (-0.563 kcal/mol/HA)
✓ Good fit quality (FQ -5.38)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (29.7 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-16.334
kcal/mol
LE
-0.563
kcal/mol/HA
Fit Quality
-5.38
FQ (Leeson)
HAC
29
heavy atoms
MW
405
Da
LogP
4.40
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 29.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 21
π–π 4
Clashes 12
Severe clashes 2
| Final rank | 9.632840219052456 | Score | -16.3335 |
|---|---|---|---|
| Inter norm | -0.590881 | Intra norm | 0.0276578 |
| Top1000 | no | Excluded | yes |
| Contacts | 11 | H-bonds | 5 |
| Artifact reason | excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 36.5 | ||
| Residues | A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:TYR191;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 | 0.58 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.33 |
| H-bond same residue+role | 1 | Role recall | 0.20 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2623 | 4.776411376417175 | -0.894916 | -24.9454 | 11 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1888 | 5.2554124193304865 | -0.91352 | -26.3467 | 7 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1636 | 5.403382034652271 | -0.802996 | -24.1394 | 6 | 11 | 11 | 0.58 | 0.40 | - | no | Open |
| 1887 | 7.586981313321875 | -1.04923 | -32.3732 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1638 | 7.63752155531732 | -0.811925 | -24.0086 | 5 | 11 | 11 | 0.58 | 0.20 | - | yes | Open |
| 1886 | 8.692046941553501 | -1.0946 | -32.4734 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2624 | 9.187074194877022 | -0.798377 | -25.9921 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1637 | 9.632840219052456 | -0.590881 | -16.3335 | 5 | 11 | 11 | 0.58 | 0.20 | - | yes | Current |
| 2625 | 10.611950377145181 | -0.790721 | -24.206 | 10 | 15 | 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
-16.334kcal/mol
Ligand efficiency (LE)
-0.5632kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.376
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
405.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.40
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
29.67kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
138.00kcal/mol
Minimised FF energy
108.33kcal/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.