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 (-0.793 kcal/mol/HA)
✓ Good fit quality (FQ -7.49)
✗ Very high strain energy (29.4 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-22.211
kcal/mol
LE
-0.793
kcal/mol/HA
Fit Quality
-7.49
FQ (Leeson)
HAC
28
heavy atoms
MW
415
Da
LogP
3.87
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 29.4 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 3
Clashes 20
Severe clashes 2
| Final rank | 11.978308355620037 | Score | -22.2108 |
|---|---|---|---|
| Inter norm | -0.699765 | Intra norm | -0.129232 |
| Top1000 | no | Excluded | yes |
| Contacts | 18 | H-bonds | 2 |
| Artifact reason | excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 32.1 | ||
| Residues | A:ALA34;A:ARG59;A:ASP54;A:GLN56;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO91;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 | 16 | Native recall | 0.76 |
| Jaccard | 0.70 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1532 | 3.932067929382038 | -0.878124 | -29.2423 | 2 | 21 | 1 | 0.05 | 0.00 | - | no | Open |
| 1530 | 4.193008042131931 | -0.849596 | -24.1773 | 3 | 20 | 1 | 0.05 | 0.00 | - | no | Open |
| 1129 | 4.929328034077283 | -0.968529 | -26.3477 | 2 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1123 | 5.003230670778581 | -1.03317 | -28.8028 | 3 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1533 | 5.495517280677142 | -0.804662 | -20.0098 | 3 | 17 | 1 | 0.05 | 0.00 | - | no | Open |
| 3222 | 6.537342022383261 | -0.830924 | -30.3003 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1127 | 6.709009201969063 | -0.995902 | -28.253 | 4 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1399 | 7.62006595412909 | -0.96383 | -31.6017 | 9 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1089 | 7.6984814651196185 | -0.818645 | -26.6835 | 2 | 18 | 14 | 0.67 | 0.00 | - | no | Open |
| 1090 | 7.497082335438109 | -0.724689 | -23.3311 | 2 | 17 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1125 | 7.8030714914072625 | -1.02904 | -33.082 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1529 | 8.182983638868611 | -0.769449 | -19.8324 | 6 | 12 | 1 | 0.05 | 0.00 | - | yes | Open |
| 3223 | 8.19092049036176 | -0.698686 | -22.1781 | 3 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3221 | 9.548514152466478 | -0.863483 | -22.5455 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1536 | 9.690789504027954 | -0.8747 | -28.2335 | 7 | 14 | 1 | 0.05 | 0.00 | - | yes | Open |
| 1535 | 9.770765721051635 | -0.756297 | -23.3441 | 6 | 12 | 1 | 0.05 | 0.00 | - | yes | Open |
| 1397 | 10.147541912645721 | -0.990361 | -24.2501 | 9 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1403 | 11.003232429246697 | -0.920543 | -27.907 | 8 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1091 | 11.071375581393362 | -0.757091 | -19.9934 | 3 | 15 | 13 | 0.62 | 0.00 | - | yes | Open |
| 1401 | 11.174887562347209 | -0.884581 | -24.5527 | 6 | 23 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3224 | 11.212594506355108 | -0.709155 | -24.1587 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1122 | 11.46340833119197 | -1.27557 | -33.6293 | 6 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1128 | 11.488107004820021 | -1.23343 | -38.4147 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1396 | 11.963498025998048 | -0.924728 | -23.7154 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1088 | 11.978308355620037 | -0.699765 | -22.2108 | 2 | 18 | 16 | 0.76 | 0.00 | - | yes | Current |
| 1534 | 12.217372798123625 | -0.919535 | -26.0195 | 7 | 18 | 1 | 0.05 | 0.00 | - | yes | Open |
| 1400 | 12.259932483171232 | -0.870616 | -21.0829 | 6 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1124 | 12.371108479274021 | -1.16653 | -31.6339 | 5 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1402 | 13.01271359088762 | -0.903003 | -23.1355 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1398 | 13.288316598777456 | -0.953562 | -27.4265 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1126 | 14.408097668142403 | -1.20945 | -15.7096 | 9 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1531 | 14.578053305973047 | -0.871169 | -27.0713 | 8 | 12 | 1 | 0.05 | 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
-22.211kcal/mol
Ligand efficiency (LE)
-0.7932kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.488
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
414.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.87
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
29.43kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
72.11kcal/mol
Minimised FF energy
42.69kcal/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.