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 (-1.415 kcal/mol/HA)
✓ Good fit quality (FQ -12.07)
✓ Strong H-bond network (13 bonds)
✗ Very high strain energy (47.8 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-29.710
kcal/mol
LE
-1.415
kcal/mol/HA
Fit Quality
-12.07
FQ (Leeson)
HAC
21
heavy atoms
MW
311
Da
LogP
0.24
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 47.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 13
Hydrophobic 18
π–π 2
Clashes 12
Severe clashes 0
| Final rank | 6.180293189107612 | Score | -29.71 |
|---|---|---|---|
| Inter norm | -1.54878 | Intra norm | 0.134024 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 13 |
| Artifact reason | geometry warning; 8 clashes; 12 protein contact clashes; high strain Δ 48.9 | ||
| Residues | A:ALA96;A:ARG14;A:ASP161;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206 | ||
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 | 14 | Native recall | 0.74 |
| Jaccard | 0.70 | RMSD | - |
| H-bond strict | 4 | Strict recall | 0.67 |
| H-bond same residue+role | 4 | Role recall | 0.80 |
| H-bond same residue | 4 | Residue recall | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 926 | 5.866577316795755 | -1.57984 | -25.661 | 9 | 15 | 14 | 0.74 | 0.80 | - | no | Open |
| 845 | 6.004626330901225 | -1.58028 | -26.5472 | 9 | 15 | 14 | 0.74 | 0.80 | - | no | Open |
| 852 | 6.094442316072588 | -1.58469 | -26.5642 | 9 | 15 | 14 | 0.74 | 0.80 | - | no | Open |
| 931 | 6.096969728975088 | -1.54268 | -29.636 | 14 | 14 | 13 | 0.68 | 0.80 | - | no | Open |
| 925 | 6.180293189107612 | -1.54878 | -29.71 | 13 | 15 | 14 | 0.74 | 0.80 | - | no | Current |
| 932 | 6.76360822730333 | -1.55562 | -26.3898 | 9 | 15 | 14 | 0.74 | 0.80 | - | no | Open |
| 2265 | 7.283237802424848 | -1.20377 | -24.7709 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 851 | 7.4794126273081165 | -1.53915 | -29.0998 | 11 | 15 | 14 | 0.74 | 0.80 | - | yes | Open |
| 844 | 8.647824855949718 | -1.53292 | -29.3102 | 11 | 14 | 13 | 0.68 | 0.80 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-29.710kcal/mol
Ligand efficiency (LE)
-1.4148kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-12.067
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
311.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.24
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
47.75kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-44.20kcal/mol
Minimised FF energy
-91.95kcal/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.