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 (-1.687 kcal/mol/HA)
✓ Good fit quality (FQ -14.64)
✓ Strong H-bond network (8 bonds)
✗ High strain energy (10.9 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-37.104
kcal/mol
LE
-1.687
kcal/mol/HA
Fit Quality
-14.64
FQ (Leeson)
HAC
22
heavy atoms
MW
296
Da
LogP
1.83
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 10.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 8
Hydrophobic 24
π–π 4
Clashes 6
Severe clashes 0
| Final rank | 2.766972898471771 | Score | -37.1036 |
|---|---|---|---|
| Inter norm | -1.65565 | Intra norm | -0.0308746 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 8 |
| Artifact reason | geometry warning; 11 clashes; 6 protein contact clashes | ||
| Residues | A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE171;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: 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 | 15 | Native recall | 0.79 |
| Jaccard | 0.79 | RMSD | - |
| H-bond strict | 4 | Strict recall | 0.67 |
| H-bond same residue+role | 3 | Role recall | 0.60 |
| H-bond same residue | 3 | Residue recall | 0.60 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 230 | 1.7972984638498872 | -1.67254 | -37.1541 | 6 | 19 | 16 | 0.84 | 0.60 | - | no | Open |
| 214 | 2.4004023492030724 | -1.23742 | -26.5823 | 11 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 254 | 2.535986888857927 | -1.63666 | -35.606 | 8 | 15 | 15 | 0.79 | 0.60 | - | no | Open |
| 216 | 2.634788302715577 | -1.20522 | -25.9334 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 256 | 2.755501728414221 | -1.60761 | -36.108 | 8 | 17 | 16 | 0.84 | 0.60 | - | no | Open |
| 228 | 2.766972898471771 | -1.65565 | -37.1036 | 8 | 15 | 15 | 0.79 | 0.60 | - | no | Current |
| 229 | 2.853947949080875 | -1.5954 | -35.5409 | 6 | 18 | 15 | 0.79 | 0.60 | - | no | Open |
| 215 | 2.880668670991616 | -1.19731 | -25.8291 | 9 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 184 | 3.2395149883614733 | -1.03998 | -23.2386 | 7 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 255 | 3.5097639402484626 | -1.50656 | -33.4296 | 7 | 18 | 15 | 0.79 | 0.60 | - | no | Open |
| 256 | 3.5559040375004214 | -1.18914 | -27.1667 | 4 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 257 | 3.626163778508446 | -1.16212 | -24.8998 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 258 | 4.478692184007521 | -1.32294 | -29.7007 | 5 | 18 | 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
-37.104kcal/mol
Ligand efficiency (LE)
-1.6865kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-14.642
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
22HA
Physicochemical properties
Molecular weight
296.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.83
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
10.88kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
20.70kcal/mol
Minimised FF energy
9.82kcal/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.