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 (-0.927 kcal/mol/HA)
✓ Good fit quality (FQ -9.03)
✗ High strain energy (19.4 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-28.733
kcal/mol
LE
-0.927
kcal/mol/HA
Fit Quality
-9.03
FQ (Leeson)
HAC
31
heavy atoms
MW
424
Da
LogP
1.39
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 19.4 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 3
Clashes 4
Severe clashes 0
| Final rank | 3.331875886747962 | Score | -28.7327 |
|---|---|---|---|
| Inter norm | -1.00893 | Intra norm | 0.0820646 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 2 |
| Artifact reason | geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 19.8 | ||
| Residues | A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:GLY205;A:LEU208;A:LEU209;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206 | ||
Protein summary
275 residues
| Protein target | T07 | Atoms | 3932 |
|---|---|---|---|
| Residues | 275 | Chains | 3 |
| Residue summary | LEU:437; VAL:433; ALA:361; ARG:288; ILE:266; GLU:210; LYS:198; SER:198; ASN:182; THR:154; GLN:153; PHE:140; PRO:140; TYR:126; GLY:112; HIS:103 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | TbPTR1_cW_6RX6_Ready | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 6 |
| IFP residues | A:ARG14; A:ASP161; A:CYS168; A:GLY205; A:LEU208; A:LEU209; A:LYS178; A:MET213; A:NAP301; A:PHE171; A:PHE97; A:PRO210; A:PRO99; A:SER207; A:SER95; A:TRP221; A:TYR174; A:TYR98; A:VAL206 | ||
| Current overlap | 14 | Native recall | 0.74 |
| Jaccard | 0.67 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.17 |
| H-bond same residue+role | 1 | Role recall | 0.20 |
| H-bond same residue | 2 | Residue recall | 0.40 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 464 | 3.331875886747962 | -1.00893 | -28.7327 | 2 | 16 | 14 | 0.74 | 0.20 | - | no | Current |
| 463 | 3.5239281003939293 | -0.985877 | -27.0016 | 2 | 17 | 13 | 0.68 | 0.20 | - | no | Open |
| 601 | 3.8753993673636415 | -0.666991 | -21.3724 | 3 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 462 | 3.885100682870104 | -0.998568 | -30.234 | 2 | 18 | 14 | 0.74 | 0.20 | - | no | Open |
| 603 | 4.614090978899602 | -0.684838 | -21.477 | 2 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 602 | 5.3589720211604766 | -0.664567 | -15.3934 | 2 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 604 | 5.648525438553069 | -0.684243 | -17.1301 | 1 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 465 | 5.801963932520222 | -1.01691 | -29.1003 | 2 | 18 | 14 | 0.74 | 0.20 | - | yes | Open |
| 466 | 5.884674517372833 | -1.00274 | -24.959 | 2 | 18 | 14 | 0.74 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-28.733kcal/mol
Ligand efficiency (LE)
-0.9269kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.030
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
423.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.39
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
19.36kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
14.10kcal/mol
Minimised FF energy
-5.25kcal/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.