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
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.043 kcal/mol/HA)
✓ Good fit quality (FQ -9.49)
✓ Good H-bonds (5 bonds)
✗ Moderate strain (8.4 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-26.086
kcal/mol
LE
-1.043
kcal/mol/HA
Fit Quality
-9.49
FQ (Leeson)
HAC
25
heavy atoms
MW
425
Da
LogP
3.43
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 3
Clashes 8
Severe clashes 2
| Final rank | 7.251621005965285 | Score | -26.0861 |
|---|---|---|---|
| Inter norm | -1.13737 | Intra norm | 0.0939278 |
| Top1000 | no | Excluded | yes |
| Contacts | 16 | H-bonds | 5 |
| Artifact reason | excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 36.3 | ||
| Residues | A:ARG14;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;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 | 13 | Native recall | 0.68 |
| Jaccard | 0.59 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1815 | 2.6377423267897004 | -1.12691 | -28.1398 | 8 | 10 | 8 | 0.42 | 0.40 | - | no | Open |
| 2140 | 3.7322447850863565 | -1.04772 | -23.1451 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1822 | 3.7419080604573303 | -1.08085 | -24.4666 | 4 | 14 | 11 | 0.58 | 0.00 | - | no | Open |
| 2149 | 3.8880422443058507 | -0.876575 | -23.6994 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2152 | 3.9398193865516573 | -1.03797 | -20.3985 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2105 | 4.096755936658198 | -0.998372 | -25.3702 | 10 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2141 | 4.174468906046624 | -0.772658 | -22.2529 | 7 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2145 | 4.356277467863311 | -0.94255 | -23.4152 | 6 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2563 | 4.442358505282098 | -0.871578 | -22.3148 | 9 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2298 | 4.9110405989503 | -0.797584 | -23.3714 | 7 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2297 | 5.11373759806969 | -0.884712 | -18.9446 | 11 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2103 | 5.241258331868557 | -1.09221 | -24.8294 | 7 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1816 | 5.261157088925531 | -1.37919 | -32.7506 | 8 | 16 | 15 | 0.79 | 0.60 | - | no | Open |
| 1823 | 5.267570544857357 | -1.39923 | -34.2649 | 10 | 13 | 13 | 0.68 | 0.40 | - | no | Open |
| 2303 | 5.3749161828053476 | -0.764564 | -16.3113 | 9 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2215 | 5.73005450561298 | -1.08555 | -27.3164 | 11 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2012 | 5.785776424362434 | -1.07077 | -25.7106 | 8 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 2092 | 5.825641650578793 | -1.0401 | -22.1375 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2296 | 6.255277684343019 | -0.916558 | -21.5431 | 8 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2147 | 4.944189580511091 | -0.786032 | -19.402 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2143 | 5.220439389392968 | -0.85917 | -19.8299 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1812 | 5.239390612791688 | -1.18015 | -30.797 | 7 | 15 | 14 | 0.74 | 0.40 | - | yes | Open |
| 2299 | 5.296770754489461 | -0.817542 | -20.6321 | 7 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2558 | 5.69085062443043 | -0.985628 | -24.8312 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2148 | 5.715197356198349 | -0.974398 | -25.3533 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2014 | 5.888713024112404 | -1.08021 | -19.6311 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2017 | 6.0500236444584115 | -1.01677 | -19.8533 | 12 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2216 | 6.103052459775909 | -1.0168 | -21.487 | 11 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2293 | 6.207545737709425 | -0.99143 | -20.7155 | 11 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2560 | 6.221358844836612 | -0.888629 | -21.0571 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2097 | 6.22467136569514 | -0.940771 | -23.136 | 6 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2555 | 6.259825727883444 | -0.941189 | -23.6927 | 11 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2139 | 6.351540995373335 | -0.859266 | -19.8086 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2146 | 6.404746852913593 | -1.05532 | -25.8936 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2301 | 6.440384477750424 | -0.904897 | -27.4858 | 10 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2011 | 6.451182019807811 | -1.1061 | -28.1218 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2556 | 6.454157862421436 | -0.883257 | -23.6045 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2209 | 6.4735515259994525 | -1.10578 | -26.3308 | 9 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2561 | 6.475387741817846 | -0.941632 | -28.9542 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2144 | 6.4885870422446175 | -1.01208 | -23.2332 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2095 | 6.503518858201099 | -1.06049 | -22.1513 | 7 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2566 | 6.547907263978127 | -0.9278 | -21.7265 | 9 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2304 | 6.574754749667285 | -0.806903 | -20.8773 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2022 | 6.642320243570897 | -0.904075 | -18.2557 | 12 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2096 | 6.712002519717821 | -1.0279 | -24.4956 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2019 | 6.743779958081855 | -1.11059 | -27.5289 | 11 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2554 | 6.820794192432806 | -1.05937 | -26.0617 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2142 | 6.906526817312682 | -1.04115 | -23.8246 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2562 | 6.933521872039601 | -0.848082 | -19.8148 | 10 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2101 | 7.009424060420162 | -1.07927 | -25.0559 | 8 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2016 | 7.157628139543478 | -1.08286 | -25.0609 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1810 | 7.251621005965285 | -1.13737 | -26.0861 | 5 | 16 | 13 | 0.68 | 0.00 | - | yes | Current |
| 2204 | 7.297156786141758 | -1.06763 | -22.5958 | 15 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2291 | 7.377000105006946 | -0.996353 | -24.5498 | 9 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2093 | 7.402637727175989 | -1.17336 | -28.1011 | 5 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2213 | 7.483635696952906 | -0.944791 | -26.7937 | 10 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2205 | 7.535790653631116 | -1.07147 | -25.631 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2295 | 7.570605612701726 | -0.935043 | -24.1533 | 7 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2559 | 7.709980391091723 | -0.905682 | -17.3453 | 13 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2094 | 7.75549919370556 | -1.15241 | -32.5369 | 11 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2207 | 7.835902867663322 | -1.06785 | -25.2044 | 10 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2020 | 7.9233863176427555 | -0.94224 | -21.8085 | 9 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2294 | 7.963724084520587 | -0.978799 | -19.2628 | 11 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2023 | 8.049874086522047 | -1.05018 | -24.734 | 13 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2099 | 8.072165734586534 | -1.1228 | -25.5094 | 7 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1814 | 8.11659689937551 | -1.26578 | -29.9759 | 8 | 18 | 13 | 0.68 | 0.20 | - | yes | Open |
| 2102 | 8.271624663230188 | -1.14994 | -25.6697 | 12 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2302 | 8.288469306479243 | -0.921582 | -22.2806 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2292 | 8.305968440438168 | -0.953561 | -19.6584 | 7 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2150 | 8.359885486833287 | -1.12048 | -28.9632 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2098 | 8.486139121950632 | -1.1547 | -24.5317 | 12 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2217 | 8.62155101843402 | -1.01906 | -25.1438 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2206 | 8.8010285997449 | -0.917221 | -20.661 | 12 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2300 | 8.869105488781734 | -0.775434 | -18.4167 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2100 | 8.875523235845803 | -1.04562 | -27.1207 | 13 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2212 | 9.008271880719231 | -0.886987 | -16.6595 | 16 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2211 | 9.04883137289961 | -1.06094 | -27.8223 | 12 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2021 | 9.268370295729154 | -0.999564 | -24.1079 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2104 | 9.271113538493864 | -1.03244 | -26.9848 | 11 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2151 | 9.454001132236284 | -0.925747 | -19.2488 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2018 | 9.538260385724541 | -1.12988 | -25.5305 | 10 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1818 | 9.979054399132984 | -1.2664 | -32.2967 | 3 | 16 | 12 | 0.63 | 0.00 | - | yes | Open |
| 2013 | 9.979580148941976 | -1.09035 | -27.7167 | 11 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2214 | 10.311784991705228 | -1.16923 | -29.0092 | 12 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2565 | 10.382606029267944 | -1.08344 | -23.3257 | 13 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1821 | 10.412154218137783 | -1.28102 | -29.1039 | 3 | 15 | 11 | 0.58 | 0.00 | - | yes | Open |
| 2208 | 10.583438367992871 | -0.918925 | -20.0062 | 14 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1820 | 10.702800794971317 | -1.35069 | -33.1521 | 4 | 18 | 13 | 0.68 | 0.00 | - | yes | Open |
| 2564 | 10.793935473738191 | -1.01615 | -23.0232 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1813 | 10.85358971256089 | -1.28813 | -29.0761 | 11 | 15 | 15 | 0.79 | 0.60 | - | yes | Open |
| 2557 | 10.856427579071324 | -1.01765 | -16.2646 | 12 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2024 | 11.10985319556659 | -1.01265 | -24.5866 | 10 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2567 | 11.257097059603769 | -0.860454 | -22.0113 | 10 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1811 | 11.823504672960683 | -1.4097 | -34.8808 | 10 | 20 | 15 | 0.79 | 0.60 | - | yes | Open |
| 2210 | 12.240128960836657 | -1.14614 | -23.001 | 11 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2015 | 12.633415330877435 | -0.969881 | -25.259 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1817 | 12.841361095983865 | -1.57398 | -38.7698 | 15 | 16 | 16 | 0.84 | 0.60 | - | yes | Open |
| 1819 | 12.997129944708375 | -1.33733 | -33.0463 | 11 | 19 | 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
-26.086kcal/mol
Ligand efficiency (LE)
-1.0434kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.486
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
425.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.43
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
8.40kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
84.14kcal/mol
Minimised FF energy
75.74kcal/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.