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 (-0.886 kcal/mol/HA)
✓ Good fit quality (FQ -8.37)
✗ High strain energy (16.0 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-24.816
kcal/mol
LE
-0.886
kcal/mol/HA
Fit Quality
-8.37
FQ (Leeson)
HAC
28
heavy atoms
MW
459
Da
LogP
5.21
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 16.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 4
Clashes 22
Severe clashes 3
| Final rank | 61.94066667947243 | Score | -24.8158 |
|---|---|---|---|
| Inter norm | -1.06409 | Intra norm | 0.177807 |
| Top1000 | no | Excluded | yes |
| Contacts | 18 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 13 clashes; 3 protein clashes | ||
| Residues | A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL164;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 | 0.61 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 606 | 3.725813207317466 | -0.977901 | -26.1534 | 0 | 15 | 14 | 0.74 | 0.00 | - | no | Open |
| 603 | 3.9483781323010656 | -0.893171 | -25.6135 | 1 | 13 | 8 | 0.42 | 0.00 | - | no | Open |
| 599 | 3.9516405350737944 | -0.904033 | -25.5999 | 1 | 13 | 8 | 0.42 | 0.00 | - | no | Open |
| 600 | 4.322525882397849 | -1.20252 | -32.2834 | 1 | 17 | 14 | 0.74 | 0.00 | - | no | Open |
| 604 | 4.922751598037769 | -1.17659 | -30.8942 | 0 | 17 | 14 | 0.74 | 0.00 | - | no | Open |
| 602 | 5.1276851852785565 | -1.01646 | -26.3285 | 1 | 17 | 14 | 0.74 | 0.00 | - | yes | Open |
| 608 | 5.292865274582234 | -1.13748 | -31.4107 | 1 | 16 | 14 | 0.74 | 0.00 | - | yes | Open |
| 607 | 5.839444285173185 | -0.905451 | -26.0646 | 1 | 14 | 9 | 0.47 | 0.00 | - | yes | Open |
| 598 | 6.229685659789961 | -1.00766 | -25.486 | 1 | 16 | 15 | 0.79 | 0.00 | - | yes | Open |
| 601 | 55.094402391707945 | -0.966661 | -27.0948 | 0 | 18 | 15 | 0.79 | 0.00 | - | yes | Open |
| 605 | 61.94066667947243 | -1.06409 | -24.8158 | 1 | 18 | 14 | 0.74 | 0.00 | - | yes | Current |
| 597 | 62.6773135345343 | -1.10279 | -30.1005 | 1 | 19 | 14 | 0.74 | 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
-24.816kcal/mol
Ligand efficiency (LE)
-0.8863kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.367
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
459.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.21
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
16.05kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
92.59kcal/mol
Minimised FF energy
76.54kcal/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.