Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
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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 (-0.497 kcal/mol/HA)
✓ Good fit quality (FQ -4.98)
✓ Strong H-bond network (8 bonds)
✗ Very high strain energy (24.3 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-16.909
kcal/mol
LE
-0.497
kcal/mol/HA
Fit Quality
-4.98
FQ (Leeson)
HAC
34
heavy atoms
MW
463
Da
LogP
2.49
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 24.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 8
Hydrophobic 16
π–π 1
Clashes 13
Severe clashes 3
⚠ Hydrophobic exposure 36%
Partial hydrophobic solvent exposure
36% of hydrophobic surface appears solvent-exposed (8/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 22
Buried (contacted) 14
Exposed 8
LogP 2.49
H-bonds 8
Exposed fragments:
phenyl (6/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
| Final rank | 12.001658807484736 | Score | -16.9086 |
|---|---|---|---|
| Inter norm | -0.784603 | Intra norm | 0.287292 |
| Top1000 | no | Excluded | yes |
| Contacts | 18 | H-bonds | 8 |
| Artifact reason | excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 58.0 | ||
| Residues | A:ALA10;A:ARG29;A:ARG66;A:ARG71;A:ASN65;A:GLN36;A:GLU31;A:ILE139;A:LEU23;A:LEU28;A:LEU68;A:LYS64;A:LYS69;A:PHE32;A:PRO27;A:PRO62;A:PRO67;A:TRP25 | ||
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 | 8 | Native recall | 0.38 |
| Jaccard | 0.26 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.20 |
| H-bond same residue+role | 2 | Role recall | 0.40 |
| H-bond same residue | 2 | Residue recall | 0.40 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2295 | 7.976746292991412 | -0.852377 | -23.2574 | 6 | 18 | 13 | 0.62 | 0.20 | - | no | Open |
| 1362 | 8.925522591017504 | -0.725312 | -13.8606 | 11 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2299 | 8.398711716189771 | -0.733632 | -22.0466 | 4 | 19 | 15 | 0.71 | 0.40 | - | yes | Open |
| 1366 | 8.933675757609002 | -0.536391 | -15.3595 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2296 | 9.734976409270487 | -0.716884 | -16.4554 | 11 | 16 | 7 | 0.33 | 0.20 | - | yes | Open |
| 2297 | 10.10781661221859 | -0.717401 | -14.2679 | 8 | 19 | 17 | 0.81 | 0.40 | - | yes | Open |
| 2298 | 10.311950229167655 | -0.850057 | -27.0355 | 9 | 19 | 13 | 0.62 | 0.40 | - | yes | Open |
| 1361 | 10.427132919773856 | -0.638504 | -14.8085 | 13 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1363 | 10.479627098128667 | -0.669641 | -11.0816 | 13 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1360 | 10.700916255850332 | -0.751369 | -12.0227 | 8 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1365 | 11.751986784324188 | -0.851626 | -25.6904 | 10 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2294 | 12.001658807484736 | -0.784603 | -16.9086 | 8 | 18 | 8 | 0.38 | 0.40 | - | yes | Current |
| 1364 | 12.51440994390064 | -0.569733 | -8.23056 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2293 | 12.665368397165075 | -0.744692 | -13.1149 | 7 | 20 | 16 | 0.76 | 0.60 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-16.909kcal/mol
Ligand efficiency (LE)
-0.4973kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.976
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
463.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.49
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
24.27kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
87.31kcal/mol
Minimised FF energy
63.03kcal/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.