Molecular metrics status: queued
Pose metrics recompute is queued in the background.
Metrics cached · SASA missing
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject
No SASA yet
Likely artefact or unreliable pose
Binding strong
Geometry medium
Native mixed
SASA missing
Strain ΔE
32.4 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.31, Jaccard 0.17, H-bond role recall 0.00
Reason: no major geometry red flags detected
1 protein-contact clashes
67% of hydrophobic surface is solvent-exposed (10/15 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Interaction summary
HB 6
HY 6
PI 1
CLASH 1
⚠ Exposure 66%
Interaction summary
HB 6
HY 6
PI 1
CLASH 1
⚠ Exposure 66%
Solvent-exposed hydrophobic surface — desolvation penalty likely
67% of hydrophobic surface is solvent-exposed (10/15 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Non-polar atoms 15
Buried (contacted) 5
Exposed 10
LogP 2.81
H-bonds 6
Exposed fragments:
phenyl (3/5 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (1 atom exposed)
| Final rank | 5.530 | Score | -20.843 |
|---|---|---|---|
| Inter norm | -0.879 | Intra norm | -0.028 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 7 |
| Artifact reason | geometry warning; 6 clashes; 12 protein contact clashes; high strain Δ 32.4 | ||
| Residues |
ALA284
ARG228
ARG287
GLY196
GLY197
GLY286
GQJ508
ILE199
ILE226
ILE285
LEU227
PHE198
PHE230
SER200
TYR221
| ||
Protein summary
1033 residues
| Protein target | T17 | Atoms | 15160 |
|---|---|---|---|
| Residues | 1033 | Chains | 2 |
| Residue summary | VAL:1536; LEU:1387; LYS:1386; ILE:1064; GLU:900; THR:868; ARG:816; PHE:800; ALA:780; ASN:700; PRO:686; GLY:672; SER:616; TYR:588; ASP:528; MET:408 | ||
Receptor context
2 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 2
Excluded HETATM 0
Kept cofactors / ions
A:FAD501
B:FAD501
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 5S9T | Contacts | 13 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA365
ARG228
ARG331
GLY229
GQJ508
LEU332
LEU334
MET333
PHE198
PHE230
SER364
THR374
VAL366
| ||
| Current overlap | 4 | Native recall | 0.31 |
| Jaccard | 0.17 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 1 | HB residue recall | 0.50 |
HB · H-bonds
Mode: strict. 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 | 0 | 0.00 | 0.00 | - | no | Open |
| 1562 | 2.9167836254970645 | -1.07002 | -24.5312 | 0 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1557 | 2.9411407835720396 | -1.07369 | -27.653 | 1 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1531 | 3.1378569547340973 | -1.32459 | -25.1646 | 11 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1546 | 3.3495357213534627 | -1.30934 | -33.5964 | 8 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1539 | 3.35950905409954 | -1.2729 | -21.787 | 11 | 17 | 0 | 0.00 | 0.00 | - | 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 | 0 | 0.00 | 0.00 | - | no | Open |
| 1532 | 4.383730705388049 | -1.3593 | -26.3184 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1550 | 4.794345798302036 | -1.13582 | -29.1278 | 8 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1545 | 4.80225078876021 | -1.14857 | -26.611 | 7 | 13 | 0 | 0.00 | 0.00 | - | 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 | 0 | 0.00 | 0.00 | - | no | Open |
| 2884 | 5.530272562085112 | -0.878529 | -20.8428 | 7 | 15 | 4 | 0.31 | 0.00 | - | no | Current |
| 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 | 0 | 0.00 | 0.00 | - | no | Open |
| 1555 | 4.4245820373089195 | -1.25365 | -25.3184 | 6 | 17 | 0 | 0.00 | 0.00 | - | 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 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1554 | 4.701013012880721 | -1.30836 | -33.1049 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1558 | 5.678941586289977 | -1.32626 | -33.8802 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2885 | 5.707189023933677 | -1.02184 | -22.4141 | 9 | 15 | 5 | 0.38 | 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 | 0 | 0.00 | 0.00 | - | 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 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2905 | 6.545540910373602 | -0.917403 | -18.3323 | 9 | 15 | 5 | 0.38 | 0.00 | - | yes | Open |
| 1534 | 6.69425531305885 | -1.35082 | -33.2672 | 10 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1540 | 6.885693383419129 | -1.22837 | -24.5296 | 10 | 16 | 0 | 0.00 | 0.00 | - | 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 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1535 | 7.75319022890903 | -1.18927 | -17.6201 | 6 | 16 | 0 | 0.00 | 0.00 | - | 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 | 0 | 0.00 | 0.00 | - | 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 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1547 | 9.3802489975589 | -1.24212 | -24.9065 | 12 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2891 | 13.007440672551837 | -0.894801 | -21.2378 | 6 | 15 | 4 | 0.31 | 0.00 | - | yes | Open |
| 2880 | 13.9096665167478 | -0.972756 | -20.4455 | 8 | 17 | 6 | 0.46 | 0.00 | - | yes | Open |
| 2900 | 14.820497385367382 | -0.713563 | -18.4184 | 6 | 13 | 4 | 0.31 | 0.00 | - | yes | Open |
| 2879 | 16.996926232429853 | -0.886343 | -22.5042 | 7 | 15 | 4 | 0.31 | 0.00 | - | yes | Open |
| 2894 | 17.439458803097132 | -1.00892 | -21.3495 | 8 | 15 | 5 | 0.38 | 0.00 | - | yes | Open |
| 2908 | 23.21412184120288 | -0.849282 | -21.7163 | 8 | 15 | 4 | 0.31 | 0.00 | - | yes | Open |
| 2901 | 34.01399315458574 | -0.8439 | -21.1465 | 7 | 17 | 6 | 0.46 | 0.00 | - | yes | Open |
| 2896 | 38.69291862950537 | -0.822018 | -19.7271 | 8 | 13 | 6 | 0.46 | 1.00 | - | yes | Open |
| 2883 | 38.78688168901824 | -0.777124 | -19.3475 | 6 | 16 | 7 | 0.54 | 0.50 | - | yes | Open |
| 2904 | 40.329485286041255 | -0.764603 | -19.7593 | 5 | 12 | 5 | 0.38 | 1.00 | - | yes | Open |
| 2889 | 40.84710722244139 | -0.954943 | -23.4014 | 8 | 17 | 8 | 0.62 | 0.00 | - | yes | Open |
| 2895 | 48.2982304365724 | -0.913251 | -19.8359 | 10 | 14 | 6 | 0.46 | 1.00 | - | yes | Open |
| 2897 | 52.48211279621865 | -0.929462 | -24.5536 | 8 | 15 | 6 | 0.46 | 0.50 | - | yes | Open |
| 2898 | 53.03387416369474 | -0.883317 | -24.4303 | 10 | 15 | 6 | 0.46 | 0.50 | - | yes | Open |
| 2906 | 53.65234852412516 | -0.985516 | -19.3607 | 7 | 15 | 6 | 0.46 | 0.50 | - | yes | Open |
| 1556 | 55.602860047106226 | -1.15154 | -20.282 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1561 | 56.44529492516579 | -1.27017 | -30.0948 | 10 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1542 | 56.59160825860354 | -1.05886 | -27.2771 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2902 | 56.64531847229515 | -0.881609 | -21.8334 | 8 | 17 | 6 | 0.46 | 0.00 | - | yes | Open |
| 1533 | 57.053324612387854 | -1.30982 | -31.2878 | 11 | 15 | 0 | 0.00 | 0.00 | - | 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 | 0 | 0.00 | 0.00 | - | yes | Open |
| 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 | 0 | 0.00 | 0.00 | - | 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 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2881 | 60.365329339219926 | -1.01434 | -21.1273 | 8 | 17 | 6 | 0.46 | 1.00 | - | yes | Open |
| 2888 | 60.75090620466917 | -0.957474 | -24.333 | 11 | 15 | 6 | 0.46 | 0.50 | - | yes | Open |
| 2892 | 61.073820459142226 | -0.779547 | -20.1592 | 8 | 18 | 7 | 0.54 | 0.50 | - | yes | Open |
| 2887 | 80.28856676441504 | -0.838167 | -21.8263 | 8 | 16 | 7 | 0.54 | 0.50 | - | yes | Open |
| 2878 | 102.24861950553957 | -0.930286 | -24.4444 | 16 | 13 | 7 | 0.54 | 1.00 | - | yes | Open |
| 2903 | 114.22528272920495 | -0.882964 | -23.8245 | 10 | 14 | 5 | 0.38 | 0.50 | - | yes | Open |
| 2907 | 115.96799730823784 | -0.903768 | -21.1905 | 11 | 17 | 7 | 0.54 | 0.50 | - | yes | Open |
| 2899 | 119.23105573238213 | -0.802562 | -21.7511 | 8 | 14 | 5 | 0.38 | 0.50 | - | yes | Open |
| 2882 | 152.2193228989682 | -1.0117 | -22.3797 | 11 | 13 | 7 | 0.54 | 1.00 | - | yes | Open |
| 2877 | 160.55094787128314 | -0.950346 | -21.2023 | 12 | 14 | 9 | 0.69 | 0.50 | - | yes | Open |
| 2893 | 167.15167376986224 | -0.896604 | -21.9239 | 11 | 16 | 11 | 0.85 | 0.50 | - | yes | Open |
| 2886 | 175.4799885196029 | -0.937072 | -21.9733 | 13 | 16 | 11 | 0.85 | 0.50 | - | yes | Open |
| 2890 | 179.38738719921542 | -0.887841 | -20.7414 | 12 | 15 | 11 | 0.85 | 0.50 | - | 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.