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 (-0.994 kcal/mol/HA)
✓ Good fit quality (FQ -9.38)
✓ Strong H-bond network (6 bonds)
✗ Very high strain energy (21.2 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-27.820
kcal/mol
LE
-0.994
kcal/mol/HA
Fit Quality
-9.38
FQ (Leeson)
HAC
28
heavy atoms
MW
510
Da
LogP
4.70
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 21.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 24
π–π 2
Clashes 8
Severe clashes 0
| Final rank | 4.521799091885323 | Score | -27.82 |
|---|---|---|---|
| Inter norm | -1.18558 | Intra norm | 0.192007 |
| Top1000 | no | Excluded | no |
| Contacts | 12 | H-bonds | 6 |
| Artifact reason | geometry warning; 13 clashes; 8 protein contact clashes; moderate strain Δ 18.4 | ||
| Residues | A:ALA96;A:ARG14;A:ASP161;A:LEU208;A:LEU209;A:LYS114;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;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 | 10 | Native recall | 0.53 |
| Jaccard | 0.48 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.33 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 579 | 4.521799091885323 | -1.18558 | -27.82 | 6 | 12 | 10 | 0.53 | 0.20 | - | no | Current |
| 580 | 6.471882945170086 | -1.1891 | -31.3276 | 4 | 13 | 9 | 0.47 | 0.40 | - | yes | Open |
| 578 | 7.186189922227976 | -1.16315 | -27.1796 | 2 | 12 | 10 | 0.53 | 0.20 | - | yes | Open |
| 577 | 10.186443421684531 | -1.08883 | -24.6188 | 5 | 11 | 9 | 0.47 | 0.40 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-27.820kcal/mol
Ligand efficiency (LE)
-0.9936kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.380
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
509.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.70
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.21kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
44.39kcal/mol
Minimised FF energy
23.18kcal/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.