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 (-1.172 kcal/mol/HA)
✓ Good fit quality (FQ -11.31)
✓ Strong H-bond network (6 bonds)
✗ High strain energy (16.4 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-35.171
kcal/mol
LE
-1.172
kcal/mol/HA
Fit Quality
-11.31
FQ (Leeson)
HAC
30
heavy atoms
MW
400
Da
LogP
2.26
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 16.4 kcal/mol
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 24
π–π 4
Clashes 1
Severe clashes 0
| Final rank | 2.918645301259482 | Score | -35.1713 |
|---|---|---|---|
| Inter norm | -1.28939 | Intra norm | 0.117008 |
| Top1000 | no | Excluded | no |
| Contacts | 19 | H-bonds | 6 |
| Artifact reason | geometry warning; 14 clashes; 1 protein contact clash; high strain Δ 30.1 | ||
| Residues | A:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:GLY205;A:LEU208;A:LEU209;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;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 | 16 | Native recall | 0.84 |
| Jaccard | 0.73 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 200 | 2.918645301259482 | -1.28939 | -35.1713 | 6 | 19 | 16 | 0.84 | 0.80 | - | no | Current |
| 198 | 3.4857649756395244 | -1.30032 | -39.2797 | 7 | 18 | 16 | 0.84 | 0.80 | - | no | Open |
| 199 | 3.5384688680939567 | -1.33737 | -41.1817 | 8 | 18 | 16 | 0.84 | 0.80 | - | no | Open |
| 73 | 4.871554615950786 | -0.977028 | -29.0743 | 11 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 72 | 4.920939656575616 | -0.906016 | -27.9161 | 8 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 114 | 5.61739952751597 | -0.968364 | -24.1252 | 8 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 74 | 6.1211022903103665 | -0.920577 | -27.9753 | 8 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 23 | 6.177839531044456 | -0.789709 | -22.5077 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 250 | 6.191922249279758 | -0.716483 | -20.0669 | 2 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 48 | 7.529586783836525 | -0.603942 | -19.1316 | 2 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 115 | 8.529431868867388 | -0.800001 | -22.4192 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 113 | 9.396995160084744 | -1.12397 | -31.1384 | 5 | 15 | 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
-35.171kcal/mol
Ligand efficiency (LE)
-1.1724kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.309
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
400.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.26
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
16.40kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
128.51kcal/mol
Minimised FF energy
112.11kcal/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.