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 (-0.816 kcal/mol/HA)
✓ Good fit quality (FQ -7.51)
✓ Good H-bonds (3 bonds)
✗ High strain energy (15.9 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-21.203
kcal/mol
LE
-0.816
kcal/mol/HA
Fit Quality
-7.51
FQ (Leeson)
HAC
26
heavy atoms
MW
369
Da
LogP
2.84
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 15.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 2
Clashes 14
Severe clashes 0
| Final rank | 6.596835662525375 | Score | -21.2025 |
|---|---|---|---|
| Inter norm | -0.916955 | Intra norm | 0.0950948 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 3 |
| Artifact reason | geometry warning; 13 clashes; 14 protein contact clashes; moderate strain Δ 19.6 | ||
| Residues | A:ALA34;A:ARG100;A:ARG59;A:GLY161;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:THR86;A:TYR166;A:VAL32;A:VAL33 | ||
Protein summary
223 residues
| Protein target | T06 | Atoms | 3452 |
|---|---|---|---|
| Residues | 223 | Chains | 1 |
| Residue summary | ARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 8RHT | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 6 |
| IFP residues | A:ALA34; A:ASP54; A:HIS182; A:ILE160; A:ILE47; A:LEU90; A:LEU97; A:MET55; A:NDP301; A:PHE233; A:PHE58; A:PHE94; A:PRO91; A:SER89; A:THR184; A:THR86; A:TRP49; A:TYR166; A:TYR57; A:VAL32; A:VAL33 | ||
| Current overlap | 13 | Native recall | 0.62 |
| Jaccard | 0.54 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1194 | 3.3330933994231584 | -0.775569 | -19.1656 | 1 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2066 | 3.746020292766851 | -0.688109 | -21.0053 | 6 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1196 | 4.080938656014805 | -0.804298 | -19.9796 | 2 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1193 | 4.225282388448564 | -0.767966 | -18.7252 | 1 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1816 | 4.403569138286684 | -0.745802 | -21.369 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1195 | 4.815807510469393 | -0.904031 | -24.7577 | 1 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2663 | 4.899918197049692 | -0.931164 | -21.721 | 2 | 16 | 1 | 0.05 | 0.00 | - | no | Open |
| 1819 | 5.587276140508173 | -0.583483 | -15.0875 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1593 | 5.632498254449315 | -0.814464 | -19.6799 | 2 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1243 | 6.596835662525375 | -0.916955 | -21.2025 | 3 | 16 | 13 | 0.62 | 0.00 | - | no | Current |
| 2068 | 6.253660736156609 | -0.672619 | -20.433 | 6 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2069 | 6.284650086704847 | -0.660892 | -16.0336 | 6 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2070 | 6.98568342562347 | -0.672115 | -14.0837 | 7 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1592 | 7.182700776310237 | -0.813693 | -23.6292 | 2 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1817 | 7.525975222622855 | -0.718907 | -18.6129 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2661 | 7.551928228801605 | -0.785766 | -19.2447 | 2 | 15 | 1 | 0.05 | 0.00 | - | yes | Open |
| 1242 | 7.63896418141783 | -0.913808 | -22.9851 | 3 | 16 | 13 | 0.62 | 0.00 | - | yes | Open |
| 1245 | 8.791171282926179 | -0.729578 | -18.3048 | 6 | 15 | 13 | 0.62 | 0.00 | - | yes | Open |
| 2067 | 8.9829338433256 | -0.649697 | -11.3924 | 6 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1818 | 9.198691320721796 | -0.824987 | -18.7544 | 9 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2660 | 9.3396848045856 | -1.06417 | -19.044 | 3 | 15 | 1 | 0.05 | 0.00 | - | yes | Open |
| 2662 | 9.370883843603515 | -0.920609 | -20.4658 | 3 | 14 | 1 | 0.05 | 0.00 | - | yes | Open |
| 1244 | 9.933492211023694 | -0.753887 | -19.6855 | 5 | 14 | 12 | 0.57 | 0.00 | - | yes | Open |
| 1591 | 10.198157148767574 | -0.847332 | -20.3988 | 2 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1590 | 11.88924984012254 | -0.933543 | -22.4803 | 6 | 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
-21.203kcal/mol
Ligand efficiency (LE)
-0.8155kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.513
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
369.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.84
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
15.91kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
47.82kcal/mol
Minimised FF energy
31.91kcal/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.