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
Reject
No SASA yet
Likely artefact or unreliable pose
Binding strong
Geometry medium
Native strong
SASA missing
Strain ΔE
31.5 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 0.78, H-bond role recall 0.78
Reason: no major geometry red flags detected
2 protein-contact clashes
Interaction summary
HB 15
HY 4
PI 3
CLASH 2
Interaction summary
HB 15
HY 4
PI 3
CLASH 2
| Final rank | 6.509 | Score | -23.124 |
|---|---|---|---|
| Inter norm | -0.868 | Intra norm | 0.011 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 9 |
| Artifact reason | geometry warning; 10 clashes; 13 protein contact clashes; high strain Δ 31.5 | ||
| Residues |
ARG137
ARG141
ASN103
HIS102
HIS138
MET98
TYR94
ARG113
ASP10
CYS69
GLY70
GLY72
GLY74
HIS11
ILE73
PRO12
SER71
TYR46
| ||
Protein summary
305 residues
| Protein target | T21 | Atoms | 4646 |
|---|---|---|---|
| Residues | 305 | Chains | 2 |
| Residue summary | ARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| Name | 3K7O | Contacts | 14 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG137
ARG141
ASN103
HIS102
HIS138
ASP10
CYS69
GLY70
GLY74
HIS11
ILE73
PRO12
SER71
TYR46
| ||
| Current overlap | 14 | Native recall | 1.00 |
| Jaccard | 0.78 | RMSD | - |
| HB strict | 8 | Strict recall | 0.67 |
| HB same residue+role | 7 | HB role recall | 0.78 |
| HB same residue | 6 | HB residue recall | 0.75 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1343 | 4.546794366208219 | -0.879443 | -23.524 | 3 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1388 | 5.042814871795821 | -0.879742 | -21.9737 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2266 | 6.508826567744284 | -0.867837 | -23.124 | 9 | 18 | 14 | 1.00 | 0.78 | - | no | Current |
| 1389 | 6.297081899867484 | -0.912927 | -19.3979 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2268 | 7.070180334326403 | -0.721471 | -14.0558 | 7 | 16 | 11 | 0.79 | 0.44 | - | yes | Open |
| 1344 | 7.077699100799393 | -0.834338 | -20.2993 | 4 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2267 | 7.226117355587411 | -0.897666 | -22.9011 | 8 | 17 | 13 | 0.93 | 0.44 | - | yes | Open |
| 1341 | 8.33683162998868 | -0.83465 | -22.2641 | 3 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1387 | 9.00956764042527 | -0.978156 | -25.2627 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1386 | 9.66095190869779 | -0.757261 | -15.0865 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1342 | 10.146221752029552 | -1.02513 | -28.033 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2269 | 10.675903827247868 | -0.753075 | -18.8328 | 9 | 17 | 12 | 0.86 | 0.33 | - | 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.