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
Weak
No SASA yet
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA missing
Strain ΔE
38.2 kcal/mol
Protein clashes
0
Internal clashes
9
Native overlap
contact recall 0.85, Jaccard 0.69
Reason: 9 internal clashes
9 intramolecular clashes
Interaction summary
HB 4
HY 18
PI 0
CLASH 0
Interaction summary
HB 4
HY 18
PI 0
CLASH 0
| Final rank | 6.724 | Score | -22.366 |
|---|---|---|---|
| Inter norm | -0.632 | Intra norm | 0.011 |
| Top1000 | no | Excluded | yes |
| Contacts | 14 | H-bonds | 4 |
| Artifact reason | excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 38.2 | ||
| Residues |
ALA77
ARG74
ASN245
GLY214
GLY215
GLY246
GLY85
LEU73
LYS211
MET70
PHE83
PRO212
PRO213
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: permissive.
| 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 | 11 | Native recall | 0.85 |
| Jaccard | 0.69 | 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: permissive. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
No clash · clashes detected for this pose.
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 3396 | 5.075642098667443 | -0.568762 | -20.8405 | 1 | 12 | 0 | 0.00 | - | - | no | Open |
| 3248 | 5.921699636584039 | -0.580927 | -18.8535 | 4 | 15 | 11 | 0.85 | - | - | no | Open |
| 2541 | 8.060644977181651 | -0.688871 | -20.8548 | 2 | 19 | 0 | 0.00 | - | - | no | Open |
| 3247 | 6.724302548501824 | -0.632066 | -22.366 | 4 | 14 | 11 | 0.85 | - | - | yes | Current |
| 2540 | 6.80471431965059 | -0.63323 | -15.1639 | 2 | 14 | 0 | 0.00 | - | - | yes | Open |
| 3245 | 8.521677291511232 | -0.694278 | -20.7511 | 4 | 16 | 9 | 0.69 | - | - | yes | Open |
| 3395 | 11.62466945348613 | -0.582048 | -21.3875 | 3 | 15 | 0 | 0.00 | - | - | yes | Open |
| 3394 | 12.076759942037933 | -0.63054 | -21.3015 | 2 | 16 | 0 | 0.00 | - | - | yes | Open |
| 2538 | 13.120393901929614 | -0.809269 | -21.7186 | 4 | 19 | 0 | 0.00 | - | - | yes | Open |
| 3246 | 58.16908594110197 | -0.590369 | -20.5428 | 1 | 13 | 8 | 0.62 | - | - | yes | Open |
| 3393 | 60.50679734883546 | -0.565195 | -16.572 | 2 | 12 | 0 | 0.00 | - | - | yes | Open |
| 2539 | 62.21865048326576 | -0.695065 | -15.6846 | 3 | 22 | 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.