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
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.326 kcal/mol/HA)
✓ Good fit quality (FQ -10.87)
✓ Good H-bonds (5 bonds)
✗ High strain energy (18.5 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-25.200
kcal/mol
LE
-1.326
kcal/mol/HA
Fit Quality
-10.87
FQ (Leeson)
HAC
19
heavy atoms
MW
280
Da
LogP
0.02
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 18.5 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 16
π–π 4
Clashes 5
Severe clashes 0
| Final rank | 2.9467682920117726 | Score | -25.1999 |
|---|---|---|---|
| Inter norm | -1.4099 | Intra norm | 0.0835852 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 5 |
| Artifact reason | geometry warning; 9 clashes; 5 protein contact clashes; high strain Δ 21.4 | ||
| Residues | A:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:NDP302;A:PHE113;A:SER111;A:SER227;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 | 13 | Native recall | 0.68 |
| Jaccard | 0.68 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 829 | 1.2807310471076065 | -1.62516 | -29.8488 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 830 | 1.8739866326937267 | -1.58687 | -28.627 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1122 | 2.5099889893324385 | -1.35166 | -24.7621 | 11 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2214 | 2.521084402156935 | -1.51737 | -27.3765 | 9 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2845 | 2.648125492870427 | -1.19415 | -20.2293 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 654 | 2.9467682920117726 | -1.4099 | -25.1999 | 5 | 13 | 13 | 0.68 | 0.80 | - | no | Current |
| 2978 | 3.043854102892444 | -1.26937 | -21.4516 | 9 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 831 | 3.0497083982874926 | -1.68268 | -30.4204 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 653 | 3.3021318406056075 | -1.27364 | -22.7689 | 6 | 13 | 13 | 0.68 | 0.80 | - | no | Open |
| 2844 | 3.3519690484556217 | -1.25392 | -19.5039 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2215 | 3.356163655914087 | -1.13645 | -20.5341 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2979 | 4.640939591310978 | -0.985435 | -18.12 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1123 | 6.448465276160986 | -1.3296 | -21.2029 | 12 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2216 | 6.793531304660815 | -1.42105 | -26.0099 | 8 | 14 | 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
-25.200kcal/mol
Ligand efficiency (LE)
-1.3263kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.871
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
280.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.02
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
18.48kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-3.62kcal/mol
Minimised FF energy
-22.11kcal/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.