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 (-1.050 kcal/mol/HA)
✓ Good fit quality (FQ -9.27)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (22.4 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-24.160
kcal/mol
LE
-1.050
kcal/mol/HA
Fit Quality
-9.27
FQ (Leeson)
HAC
23
heavy atoms
MW
301
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, protein contact clashes, strain 22.4 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 4
Clashes 6
Severe clashes 0
| Final rank | 4.3664088519628095 | Score | -24.16 |
|---|---|---|---|
| Inter norm | -1.26976 | Intra norm | 0.219329 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 5 |
| Artifact reason | geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 31.8 | ||
| Residues | A:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;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 | 0.74 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1615 | 2.0169800223650913 | -1.31674 | -27.9283 | 4 | 14 | 14 | 0.74 | 0.20 | - | no | Open |
| 1614 | 2.557867037543617 | -1.05764 | -20.4655 | 3 | 11 | 11 | 0.58 | 0.20 | - | no | Open |
| 1613 | 4.3664088519628095 | -1.26976 | -24.16 | 5 | 14 | 14 | 0.74 | 0.20 | - | no | Current |
| 1617 | 4.468098150101775 | -1.40518 | -26.6379 | 3 | 15 | 13 | 0.68 | 0.20 | - | no | Open |
| 1616 | 4.685817810939977 | -1.04134 | -18.5207 | 4 | 10 | 10 | 0.53 | 0.20 | - | no | Open |
| 2109 | 5.4176787909638096 | -0.82653 | -18.2491 | 4 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1612 | 4.716479741615369 | -1.28356 | -29.868 | 4 | 10 | 10 | 0.53 | 0.20 | - | yes | Open |
| 2107 | 5.357252653588107 | -0.892708 | -16.5439 | 7 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2108 | 6.409944160543438 | -0.956709 | -18.1657 | 7 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2106 | 6.743529720220263 | -0.862273 | -19.8787 | 8 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2111 | 7.1104003814078975 | -0.858335 | -18.0441 | 4 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2110 | 9.209716297498327 | -1.04135 | -20.4125 | 8 | 11 | 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
-24.160kcal/mol
Ligand efficiency (LE)
-1.0504kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.271
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
301.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.87
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
22.36kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
114.45kcal/mol
Minimised FF energy
92.09kcal/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.