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
Strong hit
Multiple positive indicators. High-priority candidate for follow-up.
✓ Low conformational strain (4.1 kcal/mol)
✓ Excellent LE (-1.481 kcal/mol/HA)
✓ Good fit quality (FQ -12.63)
✓ Good H-bonds (4 bonds)
✗ Geometry warnings
ℹ SASA not computed
Score
-31.103
kcal/mol
LE
-1.481
kcal/mol/HA
Fit Quality
-12.63
FQ (Leeson)
HAC
21
heavy atoms
MW
273
Da
LogP
3.82
cLogP
Overall: Strong candidate with consistent geometry
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 24
π–π 4
Clashes 3
Severe clashes 1
| Final rank | 2.874338711821663 | Score | -31.1029 |
|---|---|---|---|
| Inter norm | -1.48682 | Intra norm | 0.00572666 |
| Top1000 | no | Excluded | yes |
| Contacts | 12 | H-bonds | 4 |
| Artifact reason | excluded; geometry warning; 9 clashes; 1 protein clash | ||
| Residues | A:ALA96;A:ARG14;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174 | ||
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 | 11 | Native recall | 0.58 |
| Jaccard | 0.55 | RMSD | - |
| H-bond strict | 3 | Strict recall | 0.50 |
| H-bond same residue+role | 2 | Role recall | 0.40 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 781 | 1.666130453924928 | -1.49061 | -31.2086 | 7 | 12 | 12 | 0.63 | 0.40 | - | no | Open |
| 1090 | 3.416863891702022 | -1.18804 | -24.8202 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 841 | 3.521817460961956 | -1.50753 | -31.345 | 5 | 13 | 13 | 0.68 | 0.60 | - | no | Open |
| 780 | 2.874338711821663 | -1.48682 | -31.1029 | 4 | 12 | 11 | 0.58 | 0.40 | - | yes | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-31.103kcal/mol
Ligand efficiency (LE)
-1.4811kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-12.633
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
273.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.82
Lipinski: ≤ 5
Rotatable bonds
2
Conformational strain (MMFF94s)
Strain energy (ΔE)
4.09kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
45.03kcal/mol
Minimised FF energy
40.94kcal/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.