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
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA missing
Strain ΔE
43.6 kcal/mol
Protein clashes
7
Internal clashes
17
Native overlap
contact recall 0.88, Jaccard 0.54, H-bond role recall 0.00
Reason: 17 internal clashes, strain 43.6 kcal/mol
strain ΔE 43.6 kcal/mol
7 protein-contact clashes
17 intramolecular clashes
Interaction summary
HB 6
HY 24
PI 1
CLASH 0
Interaction summary
HB 6
HY 24
PI 1
CLASH 0
| Final rank | 7.080 | Score | -10.034 |
|---|---|---|---|
| Inter norm | -0.555 | Intra norm | 0.251 |
| Top1000 | no | Excluded | no |
| Contacts | 12 | H-bonds | 4 |
| Artifact reason | geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 43.6 | ||
| Residues |
ASN402
GLU466
GLU467
HIS461
LEU399
MET400
PHE396
PRO398
PRO462
SER394
THR397
THR463
| ||
Protein summary
492 residues
| Protein target | T20 | Atoms | 7539 |
|---|---|---|---|
| Residues | 492 | 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: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
A:FAD501
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| Name | 9IFH | Contacts | 8 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ASN402
GLU467
LEU399
PHE396
PRO398
SER394
SER470
THR397
| ||
| Current overlap | 7 | Native recall | 0.88 |
| Jaccard | 0.54 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 0 | HB residue recall | 0.00 |
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
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 168 | 6.166431759326795 | -0.32205 | -6.198 | 3 | 11 | 8 | 1.00 | 1.00 | - | no | Open |
| 72 | 6.374247608191791 | -0.553392 | -11.5779 | 2 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 165 | 7.080089069933633 | -0.555421 | -10.0343 | 4 | 12 | 7 | 0.88 | 0.00 | - | no | Current |
| 69 | 8.442600835775693 | -0.411454 | -6.61732 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 167 | 9.199932671665378 | -0.438078 | -4.53424 | 3 | 11 | 6 | 0.75 | 0.00 | - | yes | Open |
| 70 | 10.928612018022566 | -0.717521 | -14.939 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 166 | 57.59036747880912 | -0.469784 | -10.618 | 4 | 12 | 7 | 0.88 | 0.00 | - | yes | Open |
| 71 | 58.86094908091755 | -0.570312 | -16.8854 | 3 | 15 | 0 | 0.00 | 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.