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 (-0.665 kcal/mol/HA)
✓ Good fit quality (FQ -6.20)
✗ High strain energy (14.2 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-17.943
kcal/mol
LE
-0.665
kcal/mol/HA
Fit Quality
-6.20
FQ (Leeson)
HAC
27
heavy atoms
MW
383
Da
LogP
2.61
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 14.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 18
π–π 1
Clashes 8
Severe clashes 0
| Final rank | 3.533618835688553 | Score | -17.943 |
|---|---|---|---|
| Inter norm | -0.672102 | Intra norm | 0.00754743 |
| Top1000 | no | Excluded | no |
| Contacts | 9 | H-bonds | 1 |
| Artifact reason | geometry warning; 8 clashes; 8 protein contact clashes; moderate strain Δ 13.3 | ||
| Residues | A:ALA212;A:ARG14;A:LEU208;A:LEU209;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:TYR98 | ||
Protein summary
258 residues
| Protein target | T08 | Atoms | 3881 |
|---|---|---|---|
| Residues | 258 | Chains | 2 |
| 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 | 7 | Native recall | 0.37 |
| Jaccard | 0.33 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 632 | 3.533618835688553 | -0.672102 | -17.943 | 1 | 9 | 7 | 0.37 | 0.00 | - | no | Current |
| 634 | 3.6387290824860004 | -1.07282 | -20.926 | 2 | 16 | 15 | 0.79 | 0.20 | - | no | Open |
| 630 | 55.4959592664271 | -0.929668 | -19.5296 | 1 | 17 | 14 | 0.74 | 0.20 | - | no | Open |
| 629 | 54.85547386696465 | -1.18868 | -31.4363 | 2 | 17 | 15 | 0.79 | 0.20 | - | yes | Open |
| 631 | 54.914736808144184 | -1.06023 | -27.4564 | 0 | 15 | 14 | 0.74 | 0.00 | - | yes | Open |
| 633 | 55.35139233518893 | -0.685664 | -18.7642 | 0 | 11 | 6 | 0.32 | 0.00 | - | yes | Open |
| 636 | 56.80812622600203 | -0.885301 | -17.1751 | 2 | 20 | 15 | 0.79 | 0.20 | - | yes | Open |
| 635 | 58.71385673732767 | -0.964905 | -16.2991 | 3 | 18 | 15 | 0.79 | 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
-17.943kcal/mol
Ligand efficiency (LE)
-0.6646kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.200
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
383.0Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.61
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
14.16kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
133.74kcal/mol
Minimised FF energy
119.58kcal/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.