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
Weak
No SASA yet
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA missing
Strain ΔE
51.4 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.69, Jaccard 0.47
Reason: strain 51.4 kcal/mol
strain ΔE 51.4 kcal/mol
3 protein-contact clashes
3 intramolecular clashes
60% of hydrophobic surface is solvent-exposed (12/20 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 9
HY 14
PI 1
CLASH 3
⚠ Exposure 60%
Interaction summary
HB 9
HY 14
PI 1
CLASH 3
⚠ Exposure 60%
Solvent-exposed hydrophobic surface — desolvation penalty likely
60% of hydrophobic surface is solvent-exposed (12/20 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 20
Buried (contacted) 8
Exposed 12
LogP 1.75
H-bonds 9
Exposed fragments:
phenyl (6/6 atoms exposed)phenyl (4/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
| Final rank | 13.419 | Score | -12.147 |
|---|---|---|---|
| Inter norm | -0.682 | Intra norm | 0.290 |
| Top1000 | no | Excluded | yes |
| Contacts | 15 | H-bonds | 9 |
| Artifact reason | excluded; geometry warning; 9 clashes; 4 protein clashes; high strain Δ 51.4 | ||
| Residues |
ALA209
ALA67
ALA90
GLY214
GLY215
GLY66
LEU73
LYS211
LYS89
MET70
PRO212
PRO213
TYR210
TYR69
VAL88
| ||
Protein summary
489 residues
| Protein target | T15 | Atoms | 7420 |
|---|---|---|---|
| Residues | 489 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:204 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 9IFF | Contacts | 13 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA209
ARG74
ASN208
GLY214
GLY215
GLY85
LEU73
LYS211
MET70
PHE83
PRO212
PRO213
VAL88
| ||
| Current overlap | 9 | Native recall | 0.69 |
| Jaccard | 0.47 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2583 | 4.2209894816256535 | -0.555313 | -16.1207 | 1 | 13 | 0 | 0.00 | - | - | no | Open |
| 2515 | 4.652823965092423 | -0.727316 | -22.3899 | 6 | 14 | 0 | 0.00 | - | - | no | Open |
| 3722 | 4.960094695259888 | -0.668832 | -18.5156 | 5 | 13 | 11 | 0.85 | - | - | no | Open |
| 2328 | 5.5951612106632655 | -0.851481 | -22.659 | 8 | 18 | 0 | 0.00 | - | - | no | Open |
| 2511 | 5.862969908742773 | -0.779095 | -23.3679 | 7 | 21 | 0 | 0.00 | - | - | no | Open |
| 2590 | 5.890746353274221 | -0.612518 | -17.7237 | 6 | 13 | 0 | 0.00 | - | - | no | Open |
| 3725 | 6.7517751962758155 | -0.680338 | -17.0115 | 10 | 14 | 10 | 0.77 | - | - | no | Open |
| 2732 | 7.304912037411356 | -0.645105 | -19.1975 | 9 | 11 | 0 | 0.00 | - | - | no | Open |
| 2969 | 7.316665648863985 | -0.88242 | -25.3901 | 12 | 18 | 0 | 0.00 | - | - | no | Open |
| 2586 | 5.3922107497825715 | -0.585657 | -15.232 | 6 | 11 | 0 | 0.00 | - | - | yes | Open |
| 2327 | 5.73597683987735 | -1.11724 | -33.1273 | 8 | 19 | 0 | 0.00 | - | - | yes | Open |
| 2509 | 6.439355314132002 | -0.798632 | -23.4584 | 6 | 14 | 0 | 0.00 | - | - | yes | Open |
| 2733 | 6.738774018392601 | -0.620425 | -18.8691 | 8 | 11 | 0 | 0.00 | - | - | yes | Open |
| 2975 | 6.8049506376120945 | -0.813956 | -26.1024 | 13 | 17 | 0 | 0.00 | - | - | yes | Open |
| 3718 | 6.898755068777284 | -0.688191 | -21.5251 | 3 | 13 | 11 | 0.85 | - | - | yes | Open |
| 2973 | 7.128940867640139 | -0.929142 | -28.3549 | 14 | 17 | 0 | 0.00 | - | - | yes | Open |
| 2518 | 7.246102087887385 | -0.85957 | -24.6584 | 7 | 16 | 0 | 0.00 | - | - | yes | Open |
| 2977 | 7.286076590115401 | -0.902553 | -32.9808 | 16 | 18 | 0 | 0.00 | - | - | yes | Open |
| 2585 | 7.325731875266721 | -0.63896 | -16.3253 | 8 | 15 | 0 | 0.00 | - | - | yes | Open |
| 2588 | 7.518112891610314 | -0.63591 | -18.8044 | 5 | 14 | 0 | 0.00 | - | - | yes | Open |
| 2582 | 7.658523251084196 | -0.622288 | -18.018 | 5 | 14 | 0 | 0.00 | - | - | yes | Open |
| 3727 | 7.671885605455082 | -0.747246 | -19.5367 | 7 | 15 | 11 | 0.85 | - | - | yes | Open |
| 2730 | 7.683699295111764 | -0.844102 | -23.969 | 8 | 13 | 0 | 0.00 | - | - | yes | Open |
| 2581 | 7.753640291670464 | -0.641628 | -17.3082 | 7 | 16 | 0 | 0.00 | - | - | yes | Open |
| 2974 | 7.832893107937096 | -0.590531 | -14.4477 | 12 | 16 | 0 | 0.00 | - | - | yes | Open |
| 2727 | 7.883690695340405 | -0.87096 | -22.8257 | 9 | 13 | 0 | 0.00 | - | - | yes | Open |
| 2735 | 8.023397663060127 | -0.780416 | -20.3292 | 7 | 14 | 0 | 0.00 | - | - | yes | Open |
| 2517 | 8.127766704637024 | -0.885413 | -25.7361 | 7 | 18 | 0 | 0.00 | - | - | yes | Open |
| 2726 | 8.154017001741906 | -0.832495 | -19.6828 | 12 | 13 | 0 | 0.00 | - | - | yes | Open |
| 2329 | 8.178156362938102 | -0.941753 | -27.0028 | 11 | 18 | 0 | 0.00 | - | - | yes | Open |
| 2510 | 8.262448841504611 | -0.870826 | -23.738 | 9 | 21 | 0 | 0.00 | - | - | yes | Open |
| 2589 | 8.315516089699077 | -0.660327 | -18.0549 | 8 | 15 | 0 | 0.00 | - | - | yes | Open |
| 2333 | 8.42926478489393 | -1.01858 | -28.1393 | 11 | 16 | 0 | 0.00 | - | - | yes | Open |
| 2513 | 8.550208654850088 | -0.928268 | -27.106 | 6 | 15 | 0 | 0.00 | - | - | yes | Open |
| 3719 | 8.727873827452708 | -0.819792 | -23.1151 | 6 | 16 | 10 | 0.77 | - | - | yes | Open |
| 2514 | 8.792040911108568 | -0.818419 | -26.1901 | 9 | 14 | 0 | 0.00 | - | - | yes | Open |
| 2729 | 9.057675263325125 | -0.799314 | -18.3904 | 13 | 14 | 0 | 0.00 | - | - | yes | Open |
| 2728 | 9.283331156834386 | -0.7675 | -23.5429 | 13 | 12 | 0 | 0.00 | - | - | yes | Open |
| 2587 | 9.285854373675479 | -0.699326 | -17.7051 | 8 | 14 | 0 | 0.00 | - | - | yes | Open |
| 2584 | 9.29710076816024 | -0.62264 | -18.3999 | 3 | 13 | 0 | 0.00 | - | - | yes | Open |
| 3720 | 9.34343170031126 | -0.767049 | -24.1366 | 8 | 16 | 8 | 0.62 | - | - | yes | Open |
| 2516 | 9.570291170471489 | -0.725497 | -22.3814 | 6 | 16 | 0 | 0.00 | - | - | yes | Open |
| 2972 | 9.61940344050051 | -0.715755 | -19.5906 | 10 | 16 | 0 | 0.00 | - | - | yes | Open |
| 2734 | 9.759229743270597 | -0.830676 | -21.8977 | 9 | 11 | 0 | 0.00 | - | - | yes | Open |
| 3724 | 9.791473931831877 | -0.753623 | -16.2935 | 9 | 18 | 13 | 1.00 | - | - | yes | Open |
| 2335 | 9.9085794574414 | -1.40297 | -43.3583 | 15 | 18 | 0 | 0.00 | - | - | yes | Open |
| 2331 | 10.88824850472598 | -1.12896 | -30.7873 | 10 | 18 | 0 | 0.00 | - | - | yes | Open |
| 2512 | 11.044204631278706 | -0.831552 | -23.1002 | 10 | 13 | 0 | 0.00 | - | - | yes | Open |
| 2971 | 11.385762776942663 | -0.720755 | -18.5838 | 8 | 14 | 0 | 0.00 | - | - | yes | Open |
| 2978 | 12.155236657325428 | -0.748444 | -19.8444 | 10 | 13 | 0 | 0.00 | - | - | yes | Open |
| 3721 | 12.390850300677714 | -0.773653 | -22.8479 | 7 | 11 | 9 | 0.69 | - | - | yes | Open |
| 3723 | 12.48523049266267 | -0.761753 | -21.2363 | 12 | 15 | 7 | 0.54 | - | - | yes | Open |
| 2334 | 12.638027492794226 | -0.979413 | -26.0569 | 12 | 19 | 0 | 0.00 | - | - | yes | Open |
| 2330 | 12.77774780376639 | -0.862745 | -22.4608 | 10 | 19 | 0 | 0.00 | - | - | yes | Open |
| 2326 | 13.063895391318354 | -0.973377 | -19.8963 | 9 | 20 | 0 | 0.00 | - | - | yes | Open |
| 3726 | 13.418619973292195 | -0.681677 | -12.1469 | 9 | 15 | 9 | 0.69 | - | - | yes | Current |
| 2731 | 13.883270037725907 | -0.620857 | -18.4987 | 14 | 15 | 0 | 0.00 | - | - | yes | Open |
| 2976 | 14.439532037555631 | -0.811317 | -22.1788 | 14 | 16 | 0 | 0.00 | - | - | yes | Open |
| 2332 | 15.974165041283914 | -0.810722 | -18.2268 | 14 | 20 | 0 | 0.00 | - | - | yes | Open |
| 2970 | 19.413207846850757 | -0.813274 | -22.0289 | 15 | 17 | 0 | 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.