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
47.9 kcal/mol
Protein clashes
0
Internal clashes
12
Native overlap
contact recall 0.62, Jaccard 0.54, H-bond role recall 0.17
Reason: 12 internal clashes, strain 47.9 kcal/mol
strain ΔE 47.9 kcal/mol
12 intramolecular clashes
Interaction summary
HB 10
HY 24
PI 2
CLASH 0
Interaction summary
HB 10
HY 24
PI 2
CLASH 0
| Final rank | 8.794 | Score | -20.818 |
|---|---|---|---|
| Inter norm | -0.854 | Intra norm | 0.110 |
| Top1000 | no | Excluded | yes |
| Contacts | 16 | H-bonds | 6 |
| Artifact reason | excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 47.9 | ||
| Residues |
NDP301
ALA32
ARG92
ARG97
ILE45
LEU94
LYS95
MET53
PHE56
PHE91
PRO88
PRO93
TYR162
VAL156
VAL31
VAL87
| ||
Protein summary
511 residues
| Protein target | T09 | Atoms | 8170 |
|---|---|---|---|
| Residues | 511 | Chains | 2 |
| Residue summary | LEU:1064; ARG:840; LYS:572; GLU:570; VAL:528; PHE:460; ILE:456; ALA:440; PRO:420; THR:406; TYR:357; ASP:312; GLN:289; ASN:238; SER:231; GLY:224 | ||
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:NDP301
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| Name | 3CL9 | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
NDP301
ALA32
ARG97
ASP52
GLY157
ILE45
LEU94
LYS57
MET53
PHE55
PHE56
PHE91
PRO88
SER86
THR180
THR83
TYR162
VAL156
VAL30
VAL31
VAL87
| ||
| Current overlap | 13 | Native recall | 0.62 |
| Jaccard | 0.54 | RMSD | - |
| HB strict | 1 | Strict recall | 0.14 |
| HB same residue+role | 1 | HB role recall | 0.17 |
| HB same residue | 1 | HB residue recall | 0.17 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 144 | 3.9751326814768837 | -0.883806 | -23.255 | 6 | 20 | 16 | 0.76 | 0.17 | - | no | Open |
| 144 | 4.416792349578903 | -0.805172 | -22.1294 | 8 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 64 | 5.513884489343743 | -0.975924 | -27.2916 | 9 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 47 | 5.63705818383453 | -0.829493 | -23.7021 | 8 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 48 | 6.035885945721796 | -0.842187 | -26.774 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 65 | 7.026126040013038 | -0.990703 | -22.3206 | 12 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 139 | 7.125791735293069 | -0.880375 | -23.1448 | 9 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 145 | 5.72536472943548 | -0.924079 | -26.488 | 5 | 20 | 15 | 0.71 | 0.17 | - | yes | Open |
| 49 | 6.938582329470661 | -0.799403 | -20.0055 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 140 | 7.0157439803166515 | -0.707708 | -22.2003 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 147 | 7.245985232966342 | -1.03576 | -26.0298 | 5 | 16 | 13 | 0.62 | 0.17 | - | yes | Open |
| 146 | 8.793812479114445 | -0.853684 | -20.8177 | 6 | 16 | 13 | 0.62 | 0.17 | - | yes | Current |
| 50 | 9.635762162642271 | -0.958338 | -28.4656 | 9 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 66 | 9.669763952688923 | -1.13708 | -32.2718 | 10 | 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.