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 (-0.678 kcal/mol/HA)
✓ Good fit quality (FQ -6.24)
✗ High strain energy (17.7 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-17.620
kcal/mol
LE
-0.678
kcal/mol/HA
Fit Quality
-6.24
FQ (Leeson)
HAC
26
heavy atoms
MW
367
Da
LogP
3.69
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 17.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 3
Clashes 15
Severe clashes 0
| Final rank | 6.54930298271091 | Score | -17.6196 |
|---|---|---|---|
| Inter norm | -0.861186 | Intra norm | 0.18351 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 1 |
| Artifact reason | geometry warning; 12 clashes; 15 protein contact clashes; moderate strain Δ 17.5 | ||
| Residues | A:ALA34;A:ARG59;A:ASP54;A:HIS182;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:SER89;A:THR184;A:THR86;A:TYR57;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 | 17 | Native recall | 0.81 |
| Jaccard | 0.77 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 514 | 3.9662958483665713 | -1.01732 | -26.0095 | 2 | 19 | 1 | 0.05 | 0.00 | - | no | Open |
| 520 | 4.301836178432678 | -1.24956 | -26.9896 | 8 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 353 | 4.596450420236221 | -1.07887 | -32.1101 | 6 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 672 | 4.753100092565043 | -0.786201 | -16.7503 | 5 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 397 | 5.048193273144377 | -1.04441 | -18.5458 | 6 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 387 | 5.840056262686303 | -0.859948 | -22.1403 | 0 | 19 | 17 | 0.81 | 0.00 | - | no | Open |
| 385 | 5.8674133039578855 | -0.855196 | -21.9631 | 1 | 19 | 17 | 0.81 | 0.00 | - | no | Open |
| 670 | 5.890359289671385 | -0.61506 | -16.5311 | 6 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 389 | 6.54930298271091 | -0.861186 | -17.6196 | 1 | 18 | 17 | 0.81 | 0.00 | - | no | Current |
| 388 | 6.575484509827401 | -0.861514 | -17.4613 | 0 | 17 | 16 | 0.76 | 0.00 | - | no | Open |
| 386 | 7.031484444432119 | -0.869502 | -18.8868 | 0 | 18 | 16 | 0.76 | 0.00 | - | no | Open |
| 617 | 8.444381253918266 | -0.945702 | -19.3234 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 515 | 5.002267750236572 | -0.786048 | -21.7552 | 2 | 18 | 1 | 0.05 | 0.00 | - | yes | Open |
| 671 | 5.675461707062585 | -0.7826 | -16.3145 | 5 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 521 | 6.259841322912159 | -1.26883 | -25.9434 | 11 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 669 | 6.297290514047962 | -0.767859 | -17.5137 | 4 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 616 | 7.085290123456148 | -0.865828 | -17.4641 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 355 | 8.935425138100962 | -1.16958 | -24.324 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 354 | 11.033255109762516 | -0.996602 | -26.325 | 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
-17.620kcal/mol
Ligand efficiency (LE)
-0.6777kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.244
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
366.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.69
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.70kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
41.22kcal/mol
Minimised FF energy
23.52kcal/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.