Molecular metrics status: queued
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Metrics cached · SASA missing
py3Dmol interaction viewer
Left: interactive complex viewer. Right: clickable PLIP-like interaction summary. Clicking an interaction thickens and highlights it in the 3D view.
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: weak
Geometry reliability: low
Reason: geometry warning, clashes
Interaction summary
Collapsible panels
H-bonds 11
Hydrophobic 0
π–π 2
Clashes 12
Severe clashes 1
⚠ Hydrophobic exposure 62%
Solvent-exposed hydrophobic surface — desolvation penalty likely
62% of hydrophobic surface is solvent-exposed (10/16 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 16
Buried (contacted) 6
Exposed 10
LogP 1.54
H-bonds 11
Exposed fragments:
phenyl (6/6 atoms exposed)aliphatic chain/group (4 atoms exposed)
| Final rank | 8.149959326718292 | Score | -24.4791 |
|---|---|---|---|
| Inter norm | -0.90048 | Intra norm | -0.119482 |
| Top1000 | no | Excluded | yes |
| Contacts | 10 | H-bonds | 11 |
| Artifact reason | excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 37.3 | ||
| Residues | A:ARG137;A:ARG140;A:ARG141;A:HIS102;A:HIS138;B:HIS11;B:PRO12;B:SER43;B:TYR46;B:VAL44 | ||
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 | H-bonds | 16 |
| IFP residues | A:ARG137; A:ARG141; A:ASN103; A:HIS102; A:HIS138; B:ASP10; B:CYS69; B:GLY70; B:GLY74; B:HIS11; B:ILE73; B:PRO12; B:SER71; B:TYR46 | ||
| Current overlap | 7 | Native recall | 0.50 |
| Jaccard | 0.41 | RMSD | - |
| H-bond strict | 3 | Strict recall | 0.25 |
| H-bond same residue+role | 2 | Role recall | 0.22 |
| H-bond same residue | 2 | Residue recall | 0.25 |
Hydrogen bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
Hydrophobic contacts
No hydrophobic contacts detected for this pose.
Clashes
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB role recall | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2108 | 4.611660033386082 | -1.2811 | -35.4461 | 6 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2828 | 4.963501568761817 | -1.0687 | -29.4649 | 13 | 16 | 12 | 0.86 | 0.56 | - | no | Open |
| 2830 | 5.210627492933232 | -0.848085 | -25.6254 | 7 | 12 | 9 | 0.64 | 0.22 | - | no | Open |
| 2102 | 5.638385663781495 | -0.628008 | -19.8453 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2104 | 6.55615323268211 | -1.33547 | -34.5059 | 7 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2103 | 6.976288637729562 | -1.37122 | -32.4902 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2106 | 7.515141940518402 | -0.700841 | -22.4901 | 2 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2829 | 8.149959326718292 | -0.90048 | -24.4791 | 11 | 10 | 7 | 0.50 | 0.22 | - | yes | Current |
| 2107 | 8.907793578370384 | -1.2676 | -37.8596 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2827 | 57.27432270677918 | -0.693559 | -16.4165 | 10 | 13 | 11 | 0.79 | 0.22 | - | yes | Open |
| 2109 | 59.06391079933566 | -1.22859 | -31.2828 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2105 | 59.098870444999214 | -1.26093 | -32.4916 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
Molecular metrics
FreeSASA-based 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.