Molecular metrics status: missing
Molecular metrics have not been computed yet for this pose.
No cached metrics
3D complex viewer
Receptor not available — ligand geometry only, interactions disabled.
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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
not computed
Protein clashes
0
Internal clashes
0
Native overlap
contact recall 0.25, Jaccard 0.14, H-bond role recall 0.00
Reason: no major geometry red flags detected
100% of hydrophobic surface is solvent-exposed (2/2 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Interaction summary
HB 0
HY 0
PI 0
CLASH 0
⚠ Exposure 100%
Interaction summary
HB 0
HY 0
PI 0
CLASH 0
⚠ Exposure 100%
Solvent-exposed hydrophobic surface — desolvation penalty likely
100% of hydrophobic surface is solvent-exposed (2/2 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Non-polar atoms 2
Buried (contacted) 0
Exposed 2
LogP -1.23
H-bonds 0
Exposed fragments:
aromatic ring (2/5 atoms exposed)
| Final rank | 2.833 | Score | -25.480 |
|---|---|---|---|
| Inter norm | -2.476 | Intra norm | -0.072 |
| Top1000 | no | Excluded | yes |
| Contacts | 12 | H-bonds | 10 |
| Artifact reason | excluded; 4 protein clashes | ||
| Residues |
ALA363
ARG361
CYS375
GLY376
HIS359
HIS428
LEU332
LEU377
SER364
THR360
THR374
VAL362
| ||
Protein summary
1033 residues
| Protein target | T17 | Atoms | 15160 |
|---|---|---|---|
| Residues | 1033 | Chains | 2 |
| Residue summary | VAL:1536; LEU:1387; LYS:1386; ILE:1064; GLU:900; THR:868; ARG:816; PHE:800; ALA:780; ASN:700; PRO:686; GLY:672; SER:616; TYR:588; ASP:528; MET:408 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 5S9T | Contacts | 12 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA365
ARG228
ARG331
GLY229
LEU332
LEU334
MET333
PHE198
PHE230
SER364
THR374
VAL366
| ||
| Current overlap | 3 | Native recall | 0.25 |
| Jaccard | 0.14 | 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
No hb · h-bonds detected for this pose.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
No hy · hydrophobic contacts detected for this pose.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 323 | 2.8329015355489235 | -2.4764 | -25.4795 | 10 | 12 | 3 | 0.25 | 0.00 | - | 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.