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 (-0.582 kcal/mol/HA)
✓ Good fit quality (FQ -5.21)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (35.6 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-13.962
kcal/mol
LE
-0.582
kcal/mol/HA
Fit Quality
-5.21
FQ (Leeson)
HAC
24
heavy atoms
MW
369
Da
LogP
1.63
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 35.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 3
Clashes 10
Severe clashes 0
| Final rank | 5.373463401872551 | Score | -13.9618 |
|---|---|---|---|
| Inter norm | -0.824942 | Intra norm | 0.243201 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 3 |
| Artifact reason | geometry warning; 7 clashes; 10 protein contact clashes; high strain Δ 35.5 | ||
| Residues | A:ALA34;A:ARG59;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;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 | 14 | Native recall | 0.67 |
| Jaccard | 0.61 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 1 | Residue recall | 0.25 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2203 | 3.04264962836736 | -1.24508 | -30.9111 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 951 | 3.209369861963191 | -1.34941 | -30.1267 | 13 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1517 | 4.231744403338426 | -0.856748 | -22.4171 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1687 | 4.442735965503143 | -0.798614 | -19.3386 | 9 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 950 | 4.919317466636542 | -0.80733 | -17.091 | 3 | 16 | 14 | 0.67 | 0.00 | - | no | Open |
| 953 | 5.373463401872551 | -0.824942 | -13.9618 | 3 | 16 | 14 | 0.67 | 0.00 | - | no | Current |
| 952 | 4.730299279602893 | -1.16342 | -27.1529 | 11 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2204 | 6.8471703156637345 | -1.14424 | -22.7466 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 951 | 9.591967740794129 | -0.942599 | -23.7655 | 6 | 21 | 19 | 0.90 | 0.50 | - | yes | Open |
| 952 | 9.756240701035665 | -0.96164 | -21.6733 | 6 | 22 | 19 | 0.90 | 0.50 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-13.962kcal/mol
Ligand efficiency (LE)
-0.5817kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.214
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
369.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.63
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
35.59kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-8.53kcal/mol
Minimised FF energy
-44.12kcal/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.