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 (-0.578 kcal/mol/HA)
✓ Good fit quality (FQ -6.41)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (102.3 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-30.068
kcal/mol
LE
-0.578
kcal/mol/HA
Fit Quality
-6.41
FQ (Leeson)
HAC
52
heavy atoms
MW
707
Da
LogP
-2.35
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 102.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 3
Clashes 5
Severe clashes 0
| Final rank | 10.04417759453689 | Score | -30.068 |
|---|---|---|---|
| Inter norm | -0.609146 | Intra norm | 0.0309156 |
| Top1000 | no | Excluded | no |
| Contacts | 20 | H-bonds | 3 |
| Artifact reason | geometry warning; 18 clashes; 5 protein contact clashes; high strain Δ 100.4 | ||
| Residues | A:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU209;A:LYS13;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:TYR98;A:VAL206;A:VAL211 | ||
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 | 15 | Native recall | 0.79 |
| Jaccard | 0.62 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.17 |
| H-bond same residue+role | 1 | Role recall | 0.20 |
| H-bond same residue | 1 | Residue recall | 0.20 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 462 | 7.9481244218487515 | -0.437474 | -19.6678 | 5 | 22 | 0 | 0.00 | 0.00 | - | no | Open |
| 336 | 7.97593081263784 | -0.63229 | -23.111 | 5 | 17 | 13 | 0.68 | 0.20 | - | no | Open |
| 464 | 8.935282045401742 | -0.47036 | -21.447 | 4 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 280 | 9.1442658582566 | -0.42893 | -17.6759 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 328 | 10.029599520397985 | -0.592332 | -28.2482 | 3 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 331 | 10.04417759453689 | -0.609146 | -30.068 | 3 | 20 | 15 | 0.79 | 0.20 | - | no | Current |
| 279 | 10.187720482240795 | -0.512355 | -13.1727 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 403 | 10.90976746308149 | -0.578154 | -24.0187 | 5 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 331 | 11.004530376033397 | -0.526967 | -17.21 | 6 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 537 | 11.266984865890265 | -0.49533 | -28.6007 | 2 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 326 | 11.359583253145745 | -0.511374 | -19.5864 | 2 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 281 | 11.459125604266394 | -0.422888 | -16.49 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 540 | 11.496499183051704 | -0.517671 | -27.8774 | 1 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 463 | 11.92963014478379 | -0.500364 | -20.9277 | 5 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 322 | 12.386196601692866 | -0.540412 | -27.1747 | 3 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 457 | 12.47213914697254 | -0.348891 | -5.99163 | 9 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 460 | 12.545609556861535 | -0.348046 | -17.0649 | 7 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 465 | 13.143443551544493 | -0.480945 | -18.9094 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 536 | 13.917988743274451 | -0.546366 | -31.1508 | 3 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 535 | 13.984519405764608 | -0.48126 | -13.0783 | 0 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 333 | 15.813705614695238 | -0.682495 | -24.7993 | 3 | 20 | 15 | 0.79 | 0.20 | - | no | Open |
| 404 | 16.40812488414463 | -0.536829 | -17.2065 | 1 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 327 | 11.322020081278044 | -0.560559 | -23.2741 | 2 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 405 | 11.535074476388404 | -0.515536 | -20.1202 | 3 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 544 | 11.78882477755639 | -0.578447 | -27.9011 | 1 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 323 | 11.802125974128522 | -0.444257 | -21.7916 | 1 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 402 | 11.865216481697002 | -0.537962 | -22.5119 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 542 | 11.983719219355146 | -0.546222 | -22.9846 | 2 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 329 | 12.109633688103084 | -0.598468 | -25.8901 | 5 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 459 | 12.266078523093007 | -0.363483 | -18.9274 | 4 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 468 | 12.296181093988555 | -0.464405 | -17.9692 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 541 | 12.354928700247942 | -0.480061 | -25.4867 | 0 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 469 | 12.46430772951225 | -0.446376 | -21.1658 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 277 | 12.522679345652111 | -0.429496 | -16.5298 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 335 | 12.573200775149473 | -0.580407 | -25.9199 | 2 | 18 | 14 | 0.74 | 0.00 | - | yes | Open |
| 461 | 12.661045315733768 | -0.343353 | -13.3872 | 2 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 337 | 12.905582174096676 | -0.662687 | -24.3407 | 4 | 19 | 13 | 0.68 | 0.20 | - | yes | Open |
| 278 | 13.414998752921683 | -0.415493 | -19.5107 | 3 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 401 | 13.736456065762898 | -0.528649 | -19.4914 | 2 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 334 | 13.924160690993538 | -0.691616 | -29.5067 | 2 | 18 | 15 | 0.79 | 0.20 | - | yes | Open |
| 276 | 14.240309936366799 | -0.438235 | -11.8679 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 324 | 14.606698959036102 | -0.503534 | -19.2602 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 458 | 14.970899941457466 | -0.350512 | -14.3107 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 466 | 15.03537812864527 | -0.445172 | -21.7584 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 325 | 16.074639035878505 | -0.558022 | -26.9278 | 2 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 467 | 16.117565440453866 | -0.460596 | -18.8298 | 5 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 330 | 16.12546383091265 | -0.553484 | -27.2224 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 543 | 16.205595757862035 | -0.533801 | -14.7805 | 2 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 538 | 16.286278191222525 | -0.56364 | -21.6527 | 2 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 539 | 16.318264412896248 | -0.534011 | -16.5476 | 1 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 397 | 16.465260881293354 | -0.569592 | -21.2812 | 2 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 399 | 17.454095753195485 | -0.513138 | -19.0569 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 400 | 17.87098622526146 | -0.565019 | -22.3747 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 332 | 17.975806646440386 | -0.566102 | -24.1916 | 1 | 22 | 16 | 0.84 | 0.00 | - | yes | Open |
| 398 | 19.30759160506124 | -0.706299 | -36.6576 | 6 | 19 | 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
-30.068kcal/mol
Ligand efficiency (LE)
-0.5782kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.406
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
52HA
Physicochemical properties
Molecular weight
707.0Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-2.35
Lipinski: ≤ 5
Rotatable bonds
10
Conformational strain (MMFF94s)
Strain energy (ΔE)
102.30kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
579.63kcal/mol
Minimised FF energy
477.32kcal/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.