Molecular metrics status: queued
Pose metrics recompute is queued in the background.
Metrics cached · SASA missing
3D complex viewer
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising
No SASA yet
Promising and worth follow-up
Binding strong
Geometry high
Native strong
SASA missing
Strain ΔE
not computed
Protein clashes
1
Internal clashes
2
Native overlap
contact recall 0.79, Jaccard 0.79, H-bond role recall 0.60
Reason: no major geometry red flags detected
1 protein-contact clashes
Interaction summary
HB 15
HY 24
PI 3
CLASH 2
Interaction summary
HB 15
HY 24
PI 3
CLASH 2
| Final rank | 57.706 | Score | -29.764 |
|---|---|---|---|
| Inter norm | -1.162 | Intra norm | -0.132 |
| Top1000 | no | Excluded | yes |
| Contacts | 15 | H-bonds | 10 |
| Artifact reason | excluded; geometry warning; 7 clashes; 3 protein clashes | ||
| Residues |
ARG14
ASP161
LEU208
LEU209
LYS178
MET213
NAP301
PHE171
PHE97
PRO210
SER207
SER95
TRP221
TYR174
VAL206
| ||
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 | ||
Receptor context
1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1
Excluded HETATM 0
Kept cofactors / ions
A:NAP301
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| Name | TbPTR1_cW_6RX6_Ready | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG14
ASP161
CYS168
GLY205
LEU208
LEU209
LYS178
MET213
NAP301
PHE171
PHE97
PRO210
PRO99
SER207
SER95
TRP221
TYR174
TYR98
VAL206
| ||
| Current overlap | 15 | Native recall | 0.79 |
| Jaccard | 0.79 | RMSD | - |
| HB strict | 4 | Strict recall | 0.67 |
| HB same residue+role | 3 | HB role recall | 0.60 |
| HB same residue | 3 | HB residue recall | 0.60 |
HB · H-bonds
Mode: permissive. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1552 | 2.8264101619725612 | -1.18558 | -25.6793 | 7 | 16 | 14 | 0.74 | 0.40 | - | no | Open |
| 1562 | 2.9167836254970645 | -1.07002 | -24.5312 | 0 | 13 | 13 | 0.68 | 0.00 | - | no | Open |
| 1557 | 2.9411407835720396 | -1.07369 | -27.653 | 1 | 14 | 13 | 0.68 | 0.00 | - | no | Open |
| 1531 | 3.1378569547340973 | -1.32459 | -25.1646 | 11 | 18 | 15 | 0.79 | 0.60 | - | no | Open |
| 1546 | 3.3495357213534627 | -1.30934 | -33.5964 | 8 | 15 | 13 | 0.68 | 0.60 | - | no | Open |
| 1539 | 3.35950905409954 | -1.2729 | -21.787 | 11 | 17 | 14 | 0.74 | 0.60 | - | no | Open |
| 1809 | 3.839551776261705 | -0.659737 | -16.6291 | 9 | 7 | 0 | 0.00 | 0.00 | - | no | Open |
| 1803 | 4.152080160662125 | -0.793602 | -20.6121 | 13 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 1543 | 4.312619390005003 | -1.24087 | -24.5463 | 5 | 16 | 14 | 0.74 | 0.60 | - | no | Open |
| 1532 | 4.383730705388049 | -1.3593 | -26.3184 | 7 | 14 | 13 | 0.68 | 0.60 | - | no | Open |
| 1550 | 4.794345798302036 | -1.13582 | -29.1278 | 8 | 15 | 13 | 0.68 | 0.60 | - | no | Open |
| 1545 | 4.80225078876021 | -1.14857 | -26.611 | 7 | 13 | 13 | 0.68 | 0.40 | - | no | Open |
| 1795 | 5.0205698096216915 | -0.763841 | -18.8344 | 12 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1560 | 5.068191940787125 | -1.20081 | -22.6599 | 6 | 16 | 14 | 0.74 | 0.60 | - | no | Open |
| 2884 | 5.530272562085112 | -0.878529 | -20.8428 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1797 | 5.625868677498573 | -0.833447 | -20.2459 | 9 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 1544 | 53.332789431124056 | -1.2772 | -26.8448 | 7 | 15 | 14 | 0.74 | 0.60 | - | no | Open |
| 1555 | 4.4245820373089195 | -1.25365 | -25.3184 | 6 | 17 | 14 | 0.74 | 0.60 | - | yes | Open |
| 1805 | 4.524477276418083 | -0.611457 | -15.8313 | 8 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1538 | 4.652722294701863 | -1.42481 | -34.6839 | 8 | 15 | 13 | 0.68 | 0.60 | - | yes | Open |
| 1554 | 4.701013012880721 | -1.30836 | -33.1049 | 8 | 14 | 12 | 0.63 | 0.60 | - | yes | Open |
| 1558 | 5.678941586289977 | -1.32626 | -33.8802 | 9 | 15 | 13 | 0.68 | 0.60 | - | yes | Open |
| 2885 | 5.707189023933677 | -1.02184 | -22.4141 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1799 | 5.75585166979292 | -0.824333 | -20.154 | 12 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1549 | 5.958638671397896 | -1.14877 | -24.1733 | 4 | 17 | 15 | 0.79 | 0.40 | - | yes | Open |
| 1807 | 6.492825680842975 | -0.749572 | -11.2014 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1559 | 6.502864188330275 | -1.27516 | -20.8933 | 11 | 17 | 14 | 0.74 | 0.60 | - | yes | Open |
| 2905 | 6.545540910373602 | -0.917403 | -18.3323 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1534 | 6.69425531305885 | -1.35082 | -33.2672 | 10 | 16 | 16 | 0.84 | 0.60 | - | yes | Open |
| 1540 | 6.885693383419129 | -1.22837 | -24.5296 | 10 | 16 | 14 | 0.74 | 0.60 | - | yes | Open |
| 1801 | 6.996095796182564 | -0.720829 | -17.9704 | 7 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1541 | 7.223238526928864 | -1.20492 | -30.4409 | 10 | 16 | 16 | 0.84 | 0.60 | - | yes | Open |
| 1535 | 7.75319022890903 | -1.18927 | -17.6201 | 6 | 16 | 13 | 0.68 | 0.40 | - | yes | Open |
| 1798 | 8.043459280055192 | -0.949404 | -19.0136 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1794 | 8.063453820212828 | -1.0341 | -20.1372 | 10 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1536 | 8.092804877928755 | -1.31423 | -23.5784 | 6 | 17 | 15 | 0.79 | 0.60 | - | yes | Open |
| 1808 | 8.469552603185058 | -0.776965 | -20.328 | 12 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1804 | 8.75570655974389 | -0.966823 | -23.4142 | 12 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1551 | 8.9048544642342 | -1.16261 | -21.7037 | 6 | 16 | 9 | 0.47 | 0.00 | - | yes | Open |
| 1547 | 9.3802489975589 | -1.24212 | -24.9065 | 12 | 12 | 11 | 0.58 | 0.60 | - | yes | Open |
| 2891 | 13.007440672551837 | -0.894801 | -21.2378 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2880 | 13.9096665167478 | -0.972756 | -20.4455 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2900 | 14.820497385367382 | -0.713563 | -18.4184 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2879 | 16.996926232429853 | -0.886343 | -22.5042 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2894 | 17.439458803097132 | -1.00892 | -21.3495 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2908 | 23.21412184120288 | -0.849282 | -21.7163 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2901 | 34.01399315458574 | -0.8439 | -21.1465 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2896 | 38.69291862950537 | -0.822018 | -19.7271 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2883 | 38.78688168901824 | -0.777124 | -19.3475 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2904 | 40.329485286041255 | -0.764603 | -19.7593 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2889 | 40.84710722244139 | -0.954943 | -23.4014 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2895 | 48.2982304365724 | -0.913251 | -19.8359 | 10 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2897 | 52.48211279621865 | -0.929462 | -24.5536 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2898 | 53.03387416369474 | -0.883317 | -24.4303 | 10 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2906 | 53.65234852412516 | -0.985516 | -19.3607 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1556 | 55.602860047106226 | -1.15154 | -20.282 | 7 | 16 | 14 | 0.74 | 0.40 | - | yes | Open |
| 1561 | 56.44529492516579 | -1.27017 | -30.0948 | 10 | 14 | 14 | 0.74 | 0.60 | - | yes | Open |
| 1542 | 56.59160825860354 | -1.05886 | -27.2771 | 4 | 16 | 14 | 0.74 | 0.00 | - | yes | Open |
| 2902 | 56.64531847229515 | -0.881609 | -21.8334 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1533 | 57.053324612387854 | -1.30982 | -31.2878 | 11 | 15 | 15 | 0.79 | 0.60 | - | yes | Open |
| 1796 | 57.38844830826811 | -0.867684 | -19.6693 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1553 | 57.705584935843696 | -1.16196 | -29.7638 | 10 | 15 | 15 | 0.79 | 0.60 | - | yes | Current |
| 1800 | 57.75516909428643 | -0.823592 | -20.9647 | 10 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1802 | 58.1858179589514 | -1.04218 | -23.1072 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1537 | 59.036854544851984 | -1.44495 | -31.7812 | 11 | 15 | 15 | 0.79 | 0.60 | - | yes | Open |
| 1806 | 59.13687910057644 | -0.982831 | -19.8405 | 9 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1548 | 60.18578504046781 | -1.27306 | -27.9274 | 8 | 19 | 16 | 0.84 | 0.60 | - | yes | Open |
| 2881 | 60.365329339219926 | -1.01434 | -21.1273 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2888 | 60.75090620466917 | -0.957474 | -24.333 | 11 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2892 | 61.073820459142226 | -0.779547 | -20.1592 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2887 | 80.28856676441504 | -0.838167 | -21.8263 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2878 | 102.24861950553957 | -0.930286 | -24.4444 | 16 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2903 | 114.22528272920495 | -0.882964 | -23.8245 | 10 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2907 | 115.96799730823784 | -0.903768 | -21.1905 | 11 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2899 | 119.23105573238213 | -0.802562 | -21.7511 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2882 | 152.2193228989682 | -1.0117 | -22.3797 | 11 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2877 | 160.55094787128314 | -0.950346 | -21.2023 | 12 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2893 | 167.15167376986224 | -0.896604 | -21.9239 | 11 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2886 | 175.4799885196029 | -0.937072 | -21.9733 | 13 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2890 | 179.38738719921542 | -0.887841 | -20.7414 | 12 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
Molecular metrics
RDKit SASA 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.