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 (-1.146 kcal/mol/HA)
✓ Good fit quality (FQ -10.69)
✓ Strong H-bond network (7 bonds)
✗ Very high strain energy (44.2 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-30.948
kcal/mol
LE
-1.146
kcal/mol/HA
Fit Quality
-10.69
FQ (Leeson)
HAC
27
heavy atoms
MW
403
Da
LogP
2.03
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 44.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 7
Hydrophobic 24
π–π 4
Clashes 14
Severe clashes 2
| Final rank | 9.295844880558743 | Score | -30.9484 |
|---|---|---|---|
| Inter norm | -1.14475 | Intra norm | -0.00149049 |
| Top1000 | no | Excluded | yes |
| Contacts | 15 | H-bonds | 7 |
| Artifact reason | excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 37.4 | ||
| Residues | A:ARG14;A:CYS168;A:LEU208;A:LEU209;A:MET169;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 | 14 | Native recall | 0.74 |
| Jaccard | 0.70 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 976 | 3.725963286202594 | -1.30957 | -33.6603 | 12 | 15 | 14 | 0.74 | 0.40 | - | no | Open |
| 2327 | 4.096964183561333 | -1.05228 | -30.182 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 3072 | 4.4521658121106125 | -0.766941 | -20.0969 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 744 | 4.523667717252291 | -1.25191 | -32.6226 | 7 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 2968 | 4.5596903350546825 | -1.0015 | -27.2048 | 10 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 784 | 4.630887405506052 | -0.901881 | -22.2926 | 2 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 3070 | 4.832518365754668 | -0.893622 | -24.2732 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1245 | 4.890463367622139 | -1.00246 | -29.0104 | 9 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1539 | 4.911094108151013 | -0.728068 | -18.0762 | 6 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 789 | 5.131472184269517 | -0.926251 | -24.8853 | 2 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 787 | 5.548281609924738 | -0.852751 | -21.3044 | 1 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2966 | 5.7005705101682045 | -0.889641 | -22.6382 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1196 | 5.899769271662714 | -0.962721 | -26.2813 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1542 | 6.3127925535131055 | -0.843132 | -22.6989 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 861 | 6.377997963385409 | -0.94121 | -26.6787 | 3 | 15 | 14 | 0.74 | 0.20 | - | no | Open |
| 980 | 6.551701347950366 | -1.1173 | -25.4413 | 9 | 15 | 13 | 0.68 | 0.40 | - | no | Open |
| 786 | 6.808597452705019 | -0.914363 | -21.2318 | 2 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2964 | 6.886427946353083 | -0.856264 | -23.0552 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1010 | 7.408671293611844 | -1.12176 | -28.2281 | 10 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 992 | 7.41031777306122 | -0.9552 | -20.4555 | 4 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 3069 | 5.08222974628391 | -0.901066 | -24.1454 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1199 | 5.3054315442508475 | -0.875079 | -22.9236 | 3 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 788 | 5.595288997168039 | -0.880209 | -24.3479 | 2 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2963 | 5.664947554071436 | -1.02855 | -27.026 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1541 | 5.975886762699564 | -0.76536 | -19.0371 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1011 | 6.101892322098901 | -1.08066 | -26.4646 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1198 | 6.292092672987181 | -0.930634 | -26.173 | 10 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2323 | 6.313896537521306 | -0.894306 | -22.1695 | 2 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2326 | 6.514535612975343 | -0.987141 | -21.3955 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 743 | 6.7538176312691025 | -1.19073 | -29.8295 | 8 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1538 | 6.857035124312529 | -0.776205 | -17.5182 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1194 | 7.113236760855778 | -0.866426 | -22.0336 | 3 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2965 | 7.552429621926622 | -0.914149 | -25.3534 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1537 | 7.650336675401466 | -0.796181 | -20.743 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1543 | 7.652962705554535 | -0.850128 | -21.98 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1009 | 7.827333489442097 | -1.0222 | -26.8251 | 7 | 24 | 0 | 0.00 | 0.00 | - | yes | Open |
| 785 | 7.992331552127431 | -0.805383 | -20.8258 | 3 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1195 | 8.088001666503295 | -0.949734 | -24.1142 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 745 | 8.088052672982203 | -1.21569 | -31.7738 | 9 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 978 | 8.239652498200421 | -1.22448 | -31.8995 | 9 | 15 | 11 | 0.58 | 0.60 | - | yes | Open |
| 3073 | 8.245653336522212 | -0.924839 | -25.7132 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 979 | 8.31593892914662 | -1.21839 | -28.3093 | 10 | 17 | 13 | 0.68 | 0.40 | - | yes | Open |
| 1013 | 8.470703369671075 | -1.0732 | -28.8909 | 14 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1244 | 8.490601006534428 | -0.960305 | -25.4464 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1193 | 8.505495413417659 | -0.902642 | -22.8728 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1197 | 8.642741608851852 | -1.08116 | -27.9486 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1008 | 8.76423981282301 | -0.935135 | -25.7853 | 9 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2325 | 8.796722728576952 | -1.07172 | -28.3571 | 5 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1540 | 8.925783600326923 | -0.742464 | -15.947 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 746 | 8.968390532111323 | -1.17375 | -31.7016 | 10 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3071 | 8.99057834845964 | -0.784302 | -15.8048 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2967 | 9.170157968850281 | -0.976077 | -27.002 | 9 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2328 | 9.278822190931775 | -0.959989 | -25.8197 | 7 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 862 | 9.295844880558743 | -1.14475 | -30.9484 | 7 | 15 | 14 | 0.74 | 0.40 | - | yes | Current |
| 993 | 9.45080372061048 | -0.770327 | -18.0331 | 3 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 977 | 9.585854727229679 | -1.22911 | -31.2395 | 6 | 17 | 12 | 0.63 | 0.20 | - | yes | Open |
| 1246 | 9.610255930126277 | -1.00961 | -29.4309 | 9 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3068 | 10.121919958869 | -0.80158 | -21.1804 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1012 | 10.16499353802062 | -1.1408 | -30.4082 | 8 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3074 | 10.225125480925996 | -0.816289 | -20.1152 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 863 | 10.588319598395609 | -1.01589 | -29.1184 | 6 | 16 | 14 | 0.74 | 0.60 | - | yes | Open |
| 747 | 10.644785406466566 | -1.0815 | -28.7503 | 8 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2324 | 10.987677217752333 | -0.897714 | -26.3186 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 991 | 11.328862090659927 | -0.958753 | -24.3683 | 6 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 990 | 11.388062374646408 | -0.983958 | -24.6706 | 6 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 864 | 11.448545983706115 | -1.05756 | -28.2634 | 6 | 14 | 13 | 0.68 | 0.60 | - | yes | Open |
| 749 | 12.003813205196298 | -1.04534 | -29.1571 | 11 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 748 | 13.299026769487188 | -1.26034 | -34.3636 | 9 | 22 | 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
-30.948kcal/mol
Ligand efficiency (LE)
-1.1462kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.694
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
403.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.03
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
44.21kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
8.75kcal/mol
Minimised FF energy
-35.46kcal/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.