Molecular metrics status: queued
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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.
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: weak
Geometry reliability: low
Reason: geometry warning, clashes
Interaction summary
Collapsible panels
H-bonds 9
Hydrophobic 12
π–π 0
Clashes 11
Severe clashes 3
⚠ Hydrophobic exposure 35%
Partial hydrophobic solvent exposure
35% of hydrophobic surface appears solvent-exposed (6/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 17
Buried (contacted) 11
Exposed 6
LogP 1.17
H-bonds 9
Exposed fragments:
phenyl (6/6 atoms exposed)
| Final rank | 9.04270520761575 | Score | -26.5392 |
|---|---|---|---|
| Inter norm | -1.01589 | Intra norm | -0.0899081 |
| Top1000 | no | Excluded | yes |
| Contacts | 9 | H-bonds | 9 |
| Artifact reason | excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 36.3 | ||
| Residues | A:ALA96;A:ARG14;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;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 | 6 | Native recall | 0.32 |
| Jaccard | 0.27 | RMSD | - |
| H-bond strict | 3 | Strict recall | 0.50 |
| H-bond same residue+role | 3 | Role recall | 0.60 |
| H-bond same residue | 3 | Residue recall | 0.60 |
Hydrogen bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
π–π interactions
No π–π interactions detected for this pose.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2091 | 2.5338934582868444 | -0.991467 | -21.9787 | 0 | 16 | 14 | 0.74 | 0.00 | - | no | Open |
| 2099 | 3.742276663104371 | -0.982854 | -18.8957 | 0 | 16 | 14 | 0.74 | 0.00 | - | no | Open |
| 2082 | 5.176344244031995 | -1.25577 | -29.5713 | 9 | 19 | 14 | 0.74 | 0.40 | - | no | Open |
| 2090 | 5.843466852019009 | -1.24284 | -23.7291 | 11 | 18 | 13 | 0.68 | 0.40 | - | no | Open |
| 2073 | 6.358490269824098 | -1.14047 | -24.7807 | 9 | 15 | 14 | 0.74 | 0.60 | - | no | Open |
| 2081 | 4.121895509560678 | -1.32326 | -26.1635 | 9 | 15 | 12 | 0.63 | 0.80 | - | yes | Open |
| 2085 | 4.425540774908532 | -1.18328 | -24.6795 | 8 | 15 | 13 | 0.68 | 0.80 | - | yes | Open |
| 2080 | 4.513654442569081 | -1.1909 | -27.1614 | 11 | 14 | 14 | 0.74 | 0.60 | - | yes | Open |
| 2093 | 6.151832958610326 | -1.00355 | -20.3582 | 2 | 12 | 11 | 0.58 | 0.20 | - | yes | Open |
| 2092 | 6.281179079793103 | -1.31568 | -25.4469 | 10 | 16 | 15 | 0.79 | 0.60 | - | yes | Open |
| 2075 | 6.282511726406402 | -1.19096 | -29.6792 | 11 | 17 | 17 | 0.89 | 0.60 | - | yes | Open |
| 2079 | 6.3721560290832775 | -1.21147 | -29.7785 | 9 | 16 | 15 | 0.79 | 0.60 | - | yes | Open |
| 2097 | 6.5408334420285295 | -0.935776 | -19.0119 | 1 | 12 | 11 | 0.58 | 0.20 | - | yes | Open |
| 2096 | 6.579649808846209 | -1.17121 | -24.3962 | 10 | 14 | 14 | 0.74 | 0.60 | - | yes | Open |
| 2077 | 6.845994719778478 | -1.35167 | -27.3136 | 10 | 13 | 12 | 0.63 | 0.60 | - | yes | Open |
| 2095 | 6.928136686912449 | -1.08878 | -27.6176 | 10 | 18 | 18 | 0.95 | 0.60 | - | yes | Open |
| 2070 | 6.994167559866536 | -1.18813 | -18.8567 | 8 | 19 | 15 | 0.79 | 0.60 | - | yes | Open |
| 2071 | 7.288053792151892 | -1.19761 | -29.1547 | 7 | 12 | 8 | 0.42 | 0.60 | - | yes | Open |
| 2083 | 7.40085652697562 | -1.22663 | -28.4106 | 7 | 11 | 8 | 0.42 | 0.60 | - | yes | Open |
| 2069 | 7.592151195145117 | -1.43546 | -28.6204 | 10 | 13 | 12 | 0.63 | 0.60 | - | yes | Open |
| 2100 | 8.404729827150803 | -1.27346 | -25.3892 | 11 | 13 | 13 | 0.68 | 0.60 | - | yes | Open |
| 2087 | 9.04270520761575 | -1.01589 | -26.5392 | 9 | 9 | 6 | 0.32 | 0.60 | - | yes | Current |
| 2074 | 9.10258113861081 | -0.953144 | -13.2729 | 8 | 17 | 14 | 0.74 | 0.60 | - | yes | Open |
| 2086 | 9.611317160886179 | -1.2455 | -27.0989 | 3 | 17 | 12 | 0.63 | 0.00 | - | yes | Open |
| 2084 | 56.14068932674036 | -1.36039 | -30.169 | 11 | 15 | 15 | 0.79 | 0.60 | - | yes | Open |
| 2072 | 56.51191248766092 | -1.45057 | -32.6681 | 11 | 17 | 17 | 0.89 | 0.60 | - | yes | Open |
| 2089 | 56.64960288368016 | -0.944358 | -19.4937 | 2 | 12 | 11 | 0.58 | 0.20 | - | yes | Open |
| 2098 | 57.29806253968096 | -1.20976 | -27.7994 | 12 | 16 | 11 | 0.58 | 0.60 | - | yes | Open |
| 2076 | 57.89961042499061 | -1.41228 | -27.7226 | 11 | 14 | 14 | 0.74 | 0.60 | - | yes | Open |
| 2078 | 57.98551326245236 | -1.28618 | -23.1328 | 12 | 17 | 12 | 0.63 | 0.60 | - | yes | Open |
| 2088 | 58.35213071642342 | -1.22684 | -27.4561 | 9 | 16 | 16 | 0.84 | 0.60 | - | yes | Open |
| 2094 | 58.815064417495435 | -1.24501 | -28.5727 | 3 | 20 | 14 | 0.74 | 0.00 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Molecular metrics have not been computed for this pose yet. This page now reads only cached values; use a background recompute when you want fresh metrics without slowing the UI.