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
48.0 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.86, Jaccard 0.63, H-bond role recall 0.56
Reason: strain 48.0 kcal/mol
strain ΔE 48.0 kcal/mol
4 protein-contact clashes
4 intramolecular clashes
47% of hydrophobic surface appears solvent-exposed (15/32 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Interaction summary
HB 11
HY 6
PI 2
CLASH 4
⚠ Exposure 46%
Interaction summary
HB 11
HY 6
PI 2
CLASH 4
⚠ Exposure 46%
Partial hydrophobic solvent exposure
47% of hydrophobic surface appears solvent-exposed (15/32 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 32
Buried (contacted) 17
Exposed 15
LogP 4.09
H-bonds 11
Exposed fragments:
phenyl (5/6 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (4 atoms exposed)
| Final rank | 12.404 | Score | -13.393 |
|---|---|---|---|
| Inter norm | -0.505 | Intra norm | 0.143 |
| Top1000 | no | Excluded | yes |
| Contacts | 17 | H-bonds | 11 |
| Artifact reason | excluded; geometry warning; 21 clashes; 2 protein clashes; high strain Δ 48.0 | ||
| Residues |
ARG137
ARG141
ASN103
HIS102
MET98
TYR94
ARG113
ASP10
CYS69
GLY70
GLY72
GLY74
HIS11
ILE73
SER43
SER71
TYR46
| ||
Protein summary
305 residues
| Protein target | T21 | Atoms | 4646 |
|---|---|---|---|
| Residues | 305 | Chains | 2 |
| Residue summary | ARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 3K7O | Contacts | 14 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG137
ARG141
ASN103
HIS102
HIS138
ASP10
CYS69
GLY70
GLY74
HIS11
ILE73
PRO12
SER71
TYR46
| ||
| Current overlap | 12 | Native recall | 0.86 |
| Jaccard | 0.63 | RMSD | - |
| HB strict | 6 | Strict recall | 0.50 |
| HB same residue+role | 5 | HB role recall | 0.56 |
| HB same residue | 4 | HB residue recall | 0.50 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 12 | 8.128559138045999 | -0.514835 | -11.097 | 6 | 16 | 13 | 0.93 | 0.33 | - | no | Open |
| 9 | 11.427135603417481 | -0.459653 | -15.2988 | 5 | 17 | 12 | 0.86 | 0.22 | - | yes | Open |
| 10 | 12.403571057305294 | -0.504517 | -13.3931 | 11 | 17 | 12 | 0.86 | 0.56 | - | yes | Current |
| 11 | 62.6540712711705 | -0.634247 | -17.0482 | 8 | 18 | 13 | 0.93 | 0.44 | - | 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.