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 (-0.634 kcal/mol/HA)
✓ Good fit quality (FQ -6.23)
✗ Very high strain energy (22.2 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-20.282
kcal/mol
LE
-0.634
kcal/mol/HA
Fit Quality
-6.23
FQ (Leeson)
HAC
32
heavy atoms
MW
434
Da
LogP
1.79
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 22.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 2
Clashes 10
Severe clashes 1
| Final rank | 7.236320426972913 | Score | -20.2816 |
|---|---|---|---|
| Inter norm | -0.75346 | Intra norm | 0.119661 |
| Top1000 | no | Excluded | yes |
| Contacts | 18 | H-bonds | 2 |
| Artifact reason | excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 20.7 | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9 | ||
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 | 17 | Native recall | 0.81 |
| Jaccard | 0.77 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 227 | 3.090919084580706 | -0.843283 | -24.9022 | 0 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 228 | 3.1249116568994473 | -0.74783 | -21.0448 | 1 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 225 | 3.449427537143618 | -0.852181 | -24.7488 | 0 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 772 | 3.6113024342651276 | -0.816792 | -20.7917 | 1 | 17 | 14 | 0.67 | 0.20 | - | no | Open |
| 770 | 3.967268402506456 | -0.790613 | -22.8456 | 1 | 15 | 12 | 0.57 | 0.20 | - | no | Open |
| 563 | 4.202133372054901 | -0.80525 | -20.0936 | 1 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 226 | 4.700381796752435 | -0.709831 | -20.5377 | 1 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 735 | 4.73947378099432 | -0.485496 | -15.4492 | 1 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 771 | 5.477562172567048 | -0.738956 | -21.9967 | 2 | 19 | 16 | 0.76 | 0.20 | - | yes | Open |
| 734 | 5.692473603837164 | -0.642812 | -18.3608 | 3 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 769 | 7.236320426972913 | -0.75346 | -20.2816 | 2 | 18 | 17 | 0.81 | 0.00 | - | yes | Current |
| 733 | 8.091788699992371 | -0.671206 | -19.4104 | 4 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 731 | 8.533513795265113 | -0.636863 | -18.4995 | 3 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 229 | 9.063822451662077 | -0.640761 | -19.3963 | 0 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 732 | 9.385833709974401 | -0.613736 | -17.0761 | 3 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-20.282kcal/mol
Ligand efficiency (LE)
-0.6338kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.233
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
32HA
Physicochemical properties
Molecular weight
433.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.79
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
22.17kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
85.17kcal/mol
Minimised FF energy
63.00kcal/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.