Molecular metrics status: missing
Molecular metrics have not been computed yet for this pose.
No cached metrics
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak
Metrics pending
Weak or marginal quality
Binding strong
Geometry high
Native mixed
SASA pending
Strain ΔE
23.7 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.43, Jaccard 0.36, H-bond role recall 0.40
Reason: no major geometry red flags detected
2 protein-contact clashes
Interaction summary
HB 5
HY 24
PI 4
CLASH 2
Interaction summary
HB 5
HY 24
PI 4
CLASH 2
| Final rank | 4.617 | Score | -24.785 |
|---|---|---|---|
| Inter norm | -0.826 | Intra norm | 0.075 |
| Top1000 | no | Excluded | yes |
| Contacts | 13 | H-bonds | 5 |
| Artifact reason | excluded; hard geometry fail; 1 severe clash; 2 protein clashes; moderate strain Δ 23.7 | ||
| Residues |
ALA10
ARG29
ASN65
GLU31
ILE61
LEU23
LEU28
NAP201
PHE32
PRO27
THR57
TRP25
VAL116
| ||
Protein summary
200 residues
| Protein target | T02 | Atoms | 3128 |
|---|---|---|---|
| Residues | 200 | Chains | 2 |
| Residue summary | LYS:374; LEU:361; GLU:240; VAL:224; ARG:192; PHE:180; ILE:171; PRO:168; ASN:140; SER:132; TYR:126; GLN:119; ASP:108; MET:102; THR:98; GLY:91 | ||
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:NAP201
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 5SD8 | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA10
ASN65
ASP22
GLN36
GLU31
GLY117
GLY21
ILE61
ILE8
LEU23
LEU68
NAP201
PHE32
PHE35
PRO62
SER60
THR137
THR57
TYR122
VAL116
VAL9
| ||
| Current overlap | 9 | Native recall | 0.43 |
| Jaccard | 0.36 | RMSD | - |
| HB strict | 1 | Strict recall | 0.20 |
| HB same residue+role | 2 | HB role recall | 0.40 |
| HB same residue | 2 | HB residue recall | 0.40 |
HB · H-bonds
Mode: strict. 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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 436 | 4.616760087016382 | -0.82635 | -24.7848 | 5 | 13 | 9 | 0.43 | 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.