Molecular metrics status: missing
Molecular metrics have not been computed yet for this pose.
No cached metrics
3D complex viewer
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak
Metrics pending
Promising but geometrically suspicious
Binding strong
Geometry low
Native mixed
SASA pending
Strain ΔE
55.9 kcal/mol
Protein clashes
3
Internal clashes
5
Native overlap
contact recall 0.26, Jaccard 0.18, H-bond role recall 0.40
Reason: strain 55.9 kcal/mol
strain ΔE 55.9 kcal/mol
3 protein-contact clashes
5 intramolecular clashes
Interaction summary
HB 12
HY 17
PI 0
CLASH 5
Interaction summary
HB 12
HY 17
PI 0
CLASH 5
HB · H-bonds
Mode: strict. 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
| Final rank | 5.474 | Score | -41.924 |
|---|---|---|---|
| Inter norm | -1.352 | Intra norm | -0.261 |
| Top1000 | no | Excluded | yes |
| Contacts | 19 | H-bonds | 12 |
| Artifact reason | excluded; hard geometry fail; 1 severe clash; 4 protein clashes; 2 cofactor-context clashes; high strain Δ 55.9 | ||
| Residues |
ALA365
CYS52
CYS57
GLU202
GLY56
ILE199
LEU334
LYS60
NDP800
PHE182
PHE203
PHE367
PRO336
SER14
SER178
SER364
THR335
THR51
VAL55
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 2WOV | Contacts | 27 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA284
ALA365
ARG222
ARG228
ARG287
ASN223
ASN254
GLN165
GLU202
GLY195
GLY196
GLY197
GLY286
ILE199
ILE285
LEU227
LEU334
LYS60
MET333
NDP800
PHE198
PHE367
PRO167
SER200
TYR221
VAL194
VAL366
| ||
| Current overlap | 7 | Native recall | 0.26 |
| Jaccard | 0.18 | RMSD | - |
| HB strict | 2 | Strict recall | 0.17 |
| HB same residue+role | 2 | HB role recall | 0.40 |
| HB same residue | 1 | HB residue recall | 0.25 |
Protein summary
493 residues
| Protein target | T19 | Atoms | 7541 |
|---|---|---|---|
| Residues | 493 | 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:330; TYR:294; ASP:264; MET:221 | ||
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
C:NDP800
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 607 | 5.474485579288417 | -1.35171 | -41.9236 | 12 | 19 | 7 | 0.26 | 0.40 | - | yes | Current |
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.