Molecular metrics status: done
Cached molecular metrics are available for this pose.
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.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.744 kcal/mol/HA)
✓ Good fit quality (FQ -7.18)
✓ Strong H-bond network (8 bonds)
✗ Very high strain energy (20.3 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-22.323
kcal/mol
LE
-0.744
kcal/mol/HA
Fit Quality
-7.18
FQ (Leeson)
HAC
30
heavy atoms
MW
428
Da
LogP
3.96
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 20.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 8
Hydrophobic 7
π–π 2
Clashes 14
Severe clashes 4
⚠ Hydrophobic exposure 45%
Partial hydrophobic solvent exposure
45% of hydrophobic surface appears solvent-exposed (10/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 22
Buried (contacted) 12
Exposed 10
LogP 3.96
H-bonds 8
Exposed fragments:
phenyl (6/6 atoms exposed)aliphatic chain/group (4 atoms exposed)
| Final rank | 61.23608297525121 | Score | -22.3234 |
|---|---|---|---|
| Inter norm | -0.888745 | Intra norm | 0.144633 |
| Top1000 | no | Excluded | yes |
| Contacts | 13 | H-bonds | 8 |
| Artifact reason | excluded; geometry warning; 15 clashes; 4 protein clashes; high strain Δ 28.0 | ||
| Residues | A:ARG29;A:ARG66;A:ARG71;A:ASN65;A:GLN36;A:LEU28;A:LEU68;A:LYS64;A:LYS69;A:PHE32;A:PRO27;A:PRO62;A:PRO67 | ||
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 | ||
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 | H-bonds | 5 |
| IFP residues | A:ALA10; A:ASN65; A:ASP22; A:GLN36; A:GLU31; A:GLY117; A:GLY21; A:ILE61; A:ILE8; A:LEU23; A:LEU68; A:NAP201; A:PHE32; A:PHE35; A:PRO62; A:SER60; A:THR137; A:THR57; A:TYR122; A:VAL116; A:VAL9 | ||
| Current overlap | 5 | Native recall | 0.24 |
| Jaccard | 0.17 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.20 |
| H-bond same residue+role | 1 | Role recall | 0.20 |
| H-bond same residue | 1 | Residue recall | 0.20 |
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
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1989 | 3.4042682503112625 | -0.827202 | -24.5869 | 1 | 18 | 16 | 0.76 | 0.00 | - | no | Open |
| 1990 | 3.789293035523619 | -0.908661 | -23.0929 | 6 | 19 | 17 | 0.81 | 0.20 | - | no | Open |
| 1959 | 3.971001878631938 | -0.894167 | -21.6384 | 6 | 19 | 18 | 0.86 | 0.20 | - | no | Open |
| 1022 | 6.005623393135911 | -0.880821 | -21.3824 | 8 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2106 | 6.309156453229466 | -0.931433 | -24.3406 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1023 | 5.381743259486022 | -0.77112 | -19.0924 | 7 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2107 | 57.05814853463563 | -0.986427 | -25.4869 | 6 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1960 | 61.23608297525121 | -0.888745 | -22.3234 | 8 | 13 | 5 | 0.24 | 0.20 | - | yes | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.323kcal/mol
Ligand efficiency (LE)
-0.7441kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.178
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
427.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.96
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
20.33kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
89.48kcal/mol
Minimised FF energy
69.14kcal/mol
SASA & burial (FreeSASA)
not yet run
SASA has not been computed yet for this pose. Queue a background recompute to populate FreeSASA burial metrics without blocking the page.