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
Reject
No SASA yet
Likely artefact or unreliable pose
Binding strong
Geometry high
Native strong
SASA missing
Strain ΔE
25.4 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.67, Jaccard 0.47
Reason: no major geometry red flags detected
2 protein-contact clashes
Interaction summary
HB 3
HY 21
PI 0
CLASH 2
Interaction summary
HB 3
HY 21
PI 0
CLASH 2
| Final rank | 4.586 | Score | -17.399 |
|---|---|---|---|
| Inter norm | -0.704 | Intra norm | 0.082 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 3 |
| Artifact reason | geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 25.4 | ||
| Residues |
ALA209
ALA90
GLY214
GLY215
LEU73
LYS211
LYS89
MET70
PRO212
PRO213
SER86
TYR210
VAL88
| ||
Protein summary
493 residues
| Protein target | T16 | Atoms | 7551 |
|---|---|---|---|
| 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:319; TYR:294; ASP:276; 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 | 6RB5 | Contacts | 12 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA90
ARG74
GLY85
LEU73
LYS89
MET70
PHE83
PRO212
PRO213
SER86
SER87
VAL88
| ||
| Current overlap | 8 | Native recall | 0.67 |
| 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: 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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2180 | 4.098918887569333 | -0.843222 | -23.0857 | 2 | 13 | 9 | 0.75 | - | - | no | Open |
| 2178 | 4.380990992850778 | -0.715342 | -19.4437 | 3 | 13 | 8 | 0.67 | - | - | no | Open |
| 2176 | 4.471404036559733 | -0.844543 | -23.0986 | 2 | 13 | 9 | 0.75 | - | - | no | Open |
| 2172 | 4.473591034817168 | -0.776383 | -21.9706 | 2 | 13 | 8 | 0.67 | - | - | no | Open |
| 2179 | 4.585956877966405 | -0.703557 | -17.3993 | 3 | 13 | 8 | 0.67 | - | - | no | Current |
| 2177 | 55.80432120227573 | -0.6922 | -13.6673 | 2 | 12 | 7 | 0.58 | - | - | no | Open |
| 2183 | 5.436047990255676 | -0.756526 | -21.0543 | 1 | 13 | 7 | 0.58 | - | - | yes | Open |
| 2173 | 6.847036739215421 | -0.842103 | -22.1043 | 2 | 12 | 7 | 0.58 | - | - | yes | Open |
| 2175 | 7.404214521467118 | -0.693123 | -16.7198 | 1 | 12 | 7 | 0.58 | - | - | yes | Open |
| 2182 | 8.162519186467964 | -0.594083 | -15.8604 | 1 | 9 | 6 | 0.50 | - | - | yes | Open |
| 2174 | 58.98924240441005 | -0.64618 | -15.5136 | 2 | 11 | 4 | 0.33 | - | - | yes | Open |
| 2181 | 59.57951570920241 | -0.638474 | -16.664 | 2 | 15 | 7 | 0.58 | - | - | 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.