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 (-0.832 kcal/mol/HA)
✓ Good fit quality (FQ -7.66)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (33.4 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-21.626
kcal/mol
LE
-0.832
kcal/mol/HA
Fit Quality
-7.66
FQ (Leeson)
HAC
26
heavy atoms
MW
375
Da
LogP
2.36
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 33.4 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 5
Clashes 8
Severe clashes 2
| Final rank | 7.224749461417667 | Score | -21.6256 |
|---|---|---|---|
| Inter norm | -0.869136 | Intra norm | 0.0373828 |
| Top1000 | no | Excluded | yes |
| Contacts | 13 | H-bonds | 5 |
| Artifact reason | excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 37.1 | ||
| Residues | A:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:TRP221;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 | 13 | Native recall | 0.68 |
| Jaccard | 0.68 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1867 | 3.350135028539261 | -1.10508 | -30.966 | 9 | 17 | 15 | 0.79 | 0.40 | - | no | Open |
| 1855 | 3.7387784890185793 | -1.02937 | -22.1541 | 9 | 15 | 14 | 0.74 | 0.40 | - | no | Open |
| 1863 | 3.793664513742927 | -1.08524 | -28.9137 | 11 | 16 | 15 | 0.79 | 0.40 | - | no | Open |
| 1842 | 4.113184986053902 | -1.29454 | -25.3245 | 12 | 19 | 14 | 0.74 | 0.40 | - | no | Open |
| 2344 | 4.726027314134481 | -0.660322 | -22.5415 | 5 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1859 | 4.894599135285233 | -1.09031 | -28.0807 | 9 | 15 | 14 | 0.74 | 0.60 | - | no | Open |
| 1851 | 5.52437937787302 | -1.09764 | -23.1848 | 7 | 18 | 13 | 0.68 | 0.40 | - | no | Open |
| 2346 | 5.534004354597204 | -0.830016 | -20.5466 | 8 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 2343 | 5.759695671488953 | -0.919066 | -19.762 | 11 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 2334 | 6.085708271809149 | -0.579643 | -17.2496 | 9 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2340 | 6.381030896482989 | -0.813175 | -20.1838 | 9 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 2336 | 6.593884160445459 | -0.808601 | -23.3091 | 9 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 2326 | 5.065195590846308 | -0.815466 | -23.1096 | 9 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2348 | 5.462989570247274 | -0.882375 | -21.4906 | 6 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2329 | 5.491280199196197 | -0.968403 | -22.5458 | 8 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2338 | 5.514696166030026 | -0.538405 | -15.589 | 6 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2337 | 5.637623335024286 | -0.750739 | -19.8385 | 6 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1862 | 5.727656981430911 | -1.17392 | -22.8523 | 11 | 17 | 14 | 0.74 | 0.60 | - | yes | Open |
| 2347 | 5.731483834714782 | -0.815891 | -26.2947 | 12 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2333 | 6.114316944838366 | -0.686107 | -21.5416 | 7 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2324 | 6.118661493321448 | -0.970685 | -25.673 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1847 | 6.119809780873387 | -1.16672 | -26.5514 | 11 | 15 | 14 | 0.74 | 0.40 | - | yes | Open |
| 2342 | 6.453543591580113 | -0.539651 | -14.5715 | 6 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2327 | 6.582380717424223 | -0.919914 | -21.1162 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2331 | 6.802656409932278 | -0.921268 | -21.7153 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2341 | 7.034563716370622 | -0.575675 | -15.8472 | 9 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1846 | 7.098841958662959 | -1.15614 | -19.7758 | 10 | 18 | 15 | 0.79 | 0.60 | - | yes | Open |
| 1843 | 7.196377154665657 | -1.14173 | -23.0536 | 9 | 16 | 14 | 0.74 | 0.60 | - | yes | Open |
| 2330 | 7.2113064218355785 | -0.866704 | -23.561 | 10 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1857 | 7.224749461417667 | -0.869136 | -21.6256 | 5 | 13 | 13 | 0.68 | 0.40 | - | yes | Current |
| 2350 | 7.2567571079519055 | -0.613354 | -16.9816 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1849 | 7.438153022871424 | -0.890478 | -22.4912 | 8 | 19 | 14 | 0.74 | 0.60 | - | yes | Open |
| 1850 | 7.449317263275414 | -1.27222 | -18.6231 | 11 | 18 | 14 | 0.74 | 0.60 | - | yes | Open |
| 2325 | 7.46583985893489 | -1.05696 | -28.797 | 8 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1852 | 7.6370348121304295 | -0.990998 | -22.3513 | 5 | 17 | 17 | 0.89 | 0.60 | - | yes | Open |
| 1854 | 7.720529698690599 | -0.995557 | -29.1134 | 11 | 18 | 14 | 0.74 | 0.40 | - | yes | Open |
| 1866 | 7.786857457051506 | -1.24632 | -20.2949 | 13 | 18 | 15 | 0.79 | 0.80 | - | yes | Open |
| 1845 | 8.906962502946254 | -0.829702 | -18.4394 | 6 | 14 | 14 | 0.74 | 0.60 | - | yes | Open |
| 1864 | 8.98773412421496 | -1.00392 | -22.7082 | 6 | 15 | 13 | 0.68 | 0.40 | - | yes | Open |
| 1858 | 9.467954970190608 | -1.14954 | -25.8485 | 11 | 20 | 15 | 0.79 | 0.60 | - | yes | Open |
| 1869 | 10.003971900963657 | -0.988273 | -27.1493 | 10 | 17 | 12 | 0.63 | 0.60 | - | yes | Open |
| 1861 | 12.275029955936464 | -0.477542 | -12.8951 | 7 | 17 | 13 | 0.68 | 0.60 | - | yes | Open |
| 2332 | 54.95148331303631 | -0.836588 | -21.8273 | 7 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2339 | 55.21259954557523 | -0.783288 | -15.6696 | 11 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2328 | 55.546322183495896 | -0.908353 | -25.0209 | 9 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2335 | 56.12095329393439 | -0.84902 | -17.1579 | 7 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2345 | 56.34290263343136 | -0.521559 | -14.1204 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2323 | 57.322743192080914 | -0.979073 | -17.1149 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2349 | 57.614958449637925 | -0.795005 | -19.9372 | 9 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1848 | 57.63510206726506 | -0.966883 | -22.0263 | 9 | 16 | 16 | 0.84 | 0.60 | - | yes | Open |
| 1844 | 57.88300422946095 | -1.33175 | -36.1745 | 10 | 15 | 14 | 0.74 | 0.60 | - | yes | Open |
| 1853 | 58.59284274782699 | -0.630889 | -17.6481 | 8 | 15 | 13 | 0.68 | 0.60 | - | yes | Open |
| 1856 | 59.17683581348647 | -1.11463 | -29.5368 | 10 | 17 | 17 | 0.89 | 0.60 | - | yes | Open |
| 1860 | 61.57247318477735 | -1.12206 | -28.4451 | 10 | 13 | 13 | 0.68 | 0.60 | - | yes | Open |
| 1868 | 61.63706173041546 | -0.962055 | -22.7176 | 8 | 16 | 16 | 0.84 | 0.60 | - | yes | Open |
| 1865 | 62.50912582660164 | -0.674883 | -15.0839 | 7 | 14 | 14 | 0.74 | 0.60 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.626kcal/mol
Ligand efficiency (LE)
-0.8318kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.663
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
375.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.36
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
33.41kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
109.65kcal/mol
Minimised FF energy
76.23kcal/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.