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 (-0.967 kcal/mol/HA)
✓ Good fit quality (FQ -8.91)
✗ Very high strain energy (40.7 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-25.133
kcal/mol
LE
-0.967
kcal/mol/HA
Fit Quality
-8.91
FQ (Leeson)
HAC
26
heavy atoms
MW
388
Da
LogP
2.45
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 40.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 16
π–π 2
Clashes 7
Severe clashes 0
| Final rank | 4.99701273232448 | Score | -25.1331 |
|---|---|---|---|
| Inter norm | -0.973938 | Intra norm | 0.00728075 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 1 |
| Artifact reason | geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 33.4 | ||
| Residues | A:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL230;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 | 13 | Native recall | 0.68 |
| Jaccard | 0.65 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2969 | 4.137803645094924 | -0.93915 | -24.9209 | 6 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2242 | 4.296283153712543 | -0.968744 | -24.5432 | 1 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 798 | 4.392766722590424 | -0.91132 | -23.537 | 2 | 12 | 12 | 0.63 | 0.20 | - | no | Open |
| 1547 | 4.921088716085349 | -0.737209 | -20.8922 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 796 | 4.99701273232448 | -0.973938 | -25.1331 | 1 | 14 | 13 | 0.68 | 0.00 | - | no | Current |
| 1549 | 5.59837508517362 | -0.772639 | -18.2719 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 799 | 6.085486100632919 | -0.929838 | -22.6506 | 3 | 12 | 11 | 0.58 | 0.00 | - | no | Open |
| 797 | 6.127482688751314 | -0.953386 | -20.2311 | 1 | 13 | 12 | 0.63 | 0.00 | - | no | Open |
| 2330 | 6.189305179927231 | -1.01133 | -23.3342 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1548 | 6.277837426162495 | -0.737054 | -16.8973 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1551 | 6.547854085861548 | -0.792669 | -20.1687 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1202 | 6.8709869873533185 | -0.831671 | -24.7083 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2329 | 6.889240165523834 | -1.06772 | -28.147 | 3 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 795 | 5.668979836923617 | -0.988227 | -26.017 | 1 | 13 | 13 | 0.68 | 0.20 | - | yes | Open |
| 794 | 5.697140127009128 | -0.97135 | -24.7544 | 1 | 13 | 13 | 0.68 | 0.20 | - | yes | Open |
| 1550 | 6.1154515945929795 | -0.696997 | -18.037 | 4 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2243 | 6.280150903613029 | -0.890273 | -22.9369 | 3 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1204 | 6.819337867252677 | -0.958722 | -24.8957 | 3 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1546 | 7.558494573215623 | -0.761754 | -18.7838 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1205 | 7.969771235561705 | -0.875692 | -23.7292 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1203 | 8.177415906660007 | -0.910363 | -22.6194 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2331 | 8.766428907609987 | -1.05787 | -25.1401 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2332 | 10.248451867163455 | -1.07259 | -25.1657 | 3 | 18 | 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
-25.133kcal/mol
Ligand efficiency (LE)
-0.9667kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.906
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
388.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.45
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
40.74kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
12.23kcal/mol
Minimised FF energy
-28.51kcal/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.