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 (-0.543 kcal/mol/HA)
✓ Good fit quality (FQ -5.29)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (60.5 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-16.831
kcal/mol
LE
-0.543
kcal/mol/HA
Fit Quality
-5.29
FQ (Leeson)
HAC
31
heavy atoms
MW
442
Da
LogP
3.53
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 60.5 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 16
π–π 4
Clashes 5
Severe clashes 2
| Final rank | 9.982986083410468 | Score | -16.8308 |
|---|---|---|---|
| Inter norm | -0.647251 | Intra norm | 0.104322 |
| Top1000 | no | Excluded | yes |
| Contacts | 12 | H-bonds | 3 |
| Artifact reason | excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 62.2 | ||
| Residues | A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL237;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 | 2 | Strict recall | 0.33 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1356 | 7.30919015569561 | -0.747819 | -22.4692 | 4 | 12 | 11 | 0.58 | 0.20 | - | no | Open |
| 2766 | 7.626560514791622 | -0.76421 | -21.2192 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2764 | 7.7517023364703235 | -0.851646 | -27.0636 | 4 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1354 | 8.091391784310396 | -0.76201 | -22.4584 | 3 | 13 | 11 | 0.58 | 0.20 | - | no | Open |
| 1357 | 8.286357705039862 | -0.71293 | -20.1897 | 1 | 15 | 14 | 0.74 | 0.00 | - | no | Open |
| 1358 | 8.509331768833594 | -0.765906 | -22.5045 | 3 | 11 | 10 | 0.53 | 0.20 | - | no | Open |
| 1673 | 8.575978773607371 | -0.953186 | -27.6149 | 8 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1669 | 8.816759867335094 | -1.03081 | -29.7112 | 9 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1672 | 9.362017157837828 | -0.97062 | -23.9871 | 8 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1353 | 9.570110861770155 | -0.762672 | -21.9133 | 2 | 15 | 14 | 0.74 | 0.20 | - | yes | Open |
| 1670 | 9.58932627039659 | -0.902423 | -27.2893 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1668 | 9.675499203019521 | -0.847302 | -21.3097 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1355 | 9.982986083410468 | -0.647251 | -16.8308 | 3 | 12 | 11 | 0.58 | 0.40 | - | yes | Current |
| 2768 | 11.772406665392056 | -0.812859 | -20.601 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2765 | 13.036634138808747 | -0.69553 | -21.8898 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2767 | 14.005140975277962 | -0.649309 | -18.2469 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2763 | 14.712984028568691 | -0.74996 | -16.6372 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1671 | 16.875902029159732 | -0.928572 | -27.141 | 7 | 17 | 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
-16.831kcal/mol
Ligand efficiency (LE)
-0.5429kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.289
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
442.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.53
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
60.50kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
109.13kcal/mol
Minimised FF energy
48.63kcal/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.