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 (-1.530 kcal/mol/HA)
✓ Good fit quality (FQ -12.26)
✓ Strong H-bond network (8 bonds)
✗ Very high strain energy (20.1 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-27.536
kcal/mol
LE
-1.530
kcal/mol/HA
Fit Quality
-12.26
FQ (Leeson)
HAC
18
heavy atoms
MW
240
Da
LogP
1.43
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 20.1 kcal/mol
Interaction summary
Collapsible panels
H-bonds 8
Hydrophobic 13
π–π 3
Clashes 5
Severe clashes 0
| Final rank | 2.4238485388426865 | Score | -27.5363 |
|---|---|---|---|
| Inter norm | -1.6725 | Intra norm | 0.142706 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 4 |
| Artifact reason | geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 20.5 | ||
| Residues | A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS178;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER95;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: permissive.
| 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 | 0.70 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.33 |
| H-bond same residue+role | 3 | Role recall | 0.60 |
| H-bond same residue | 3 | Residue recall | 0.60 |
Hydrogen bonds
Mode: permissive. 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 135 | 1.4958456773750715 | -1.75193 | -29.3328 | 4 | 13 | 12 | 0.63 | 0.20 | - | no | Open |
| 285 | 1.752223694395116 | -1.70728 | -27.8697 | 5 | 11 | 11 | 0.58 | 0.40 | - | no | Open |
| 137 | 2.4238485388426865 | -1.6725 | -27.5363 | 4 | 15 | 14 | 0.74 | 0.60 | - | no | Current |
| 287 | 2.6492380461170257 | -1.65595 | -25.0348 | 8 | 12 | 12 | 0.63 | 0.20 | - | no | Open |
| 329 | 3.3543410342000044 | -1.4479 | -19.3015 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 136 | 3.294948652689591 | -1.74175 | -26.4238 | 5 | 15 | 15 | 0.79 | 0.60 | - | yes | Open |
| 286 | 3.5874873673717085 | -1.73476 | -26.4014 | 5 | 15 | 15 | 0.79 | 0.60 | - | yes | Open |
| 330 | 9.107628252533477 | -1.5196 | -25.5447 | 10 | 15 | 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
-27.536kcal/mol
Ligand efficiency (LE)
-1.5298kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-12.260
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
18HA
Physicochemical properties
Molecular weight
240.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.43
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
20.14kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
50.14kcal/mol
Minimised FF energy
30.00kcal/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.