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
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.466 kcal/mol/HA)
✓ Good fit quality (FQ -4.77)
✗ Very high strain energy (31.0 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-17.227
kcal/mol
LE
-0.466
kcal/mol/HA
Fit Quality
-4.77
FQ (Leeson)
HAC
37
heavy atoms
MW
503
Da
LogP
2.45
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 31.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 1
Clashes 6
Severe clashes 1
| Final rank | 6.982798412286281 | Score | -17.2269 |
|---|---|---|---|
| Inter norm | -0.577084 | Intra norm | 0.111493 |
| Top1000 | no | Excluded | yes |
| Contacts | 20 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 28.8 | ||
| Residues | A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;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 | 0.71 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1602 | 4.9182618196442895 | -0.641955 | -23.2 | 0 | 19 | 17 | 0.81 | 0.00 | - | no | Open |
| 1608 | 5.230351123683791 | -0.663386 | -21.1638 | 0 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 1620 | 5.315814430604914 | -0.683121 | -23.676 | 0 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 1619 | 5.6792885054068725 | -0.643995 | -22.3203 | 0 | 20 | 17 | 0.81 | 0.00 | - | no | Open |
| 1616 | 5.9846094750601715 | -0.482166 | -15.1974 | 0 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 1604 | 5.987126894998558 | -0.658847 | -21.5141 | 0 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 1611 | 6.277482920851341 | -0.653919 | -18.5557 | 1 | 18 | 15 | 0.71 | 0.20 | - | no | Open |
| 1607 | 7.056430724601339 | -0.578863 | -17.9881 | 0 | 19 | 15 | 0.71 | 0.00 | - | no | Open |
| 1603 | 6.982798412286281 | -0.577084 | -17.2269 | 1 | 20 | 17 | 0.81 | 0.20 | - | yes | Current |
| 1618 | 7.073544693463323 | -0.613055 | -19.3748 | 0 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1606 | 7.615473249067652 | -0.620373 | -21.3158 | 0 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1615 | 7.780206503756588 | -0.558235 | -18.9842 | 0 | 18 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1612 | 56.39901875477833 | -0.603424 | -23.4317 | 0 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1613 | 56.52200358991172 | -0.568247 | -18.2056 | 1 | 21 | 18 | 0.86 | 0.20 | - | yes | Open |
| 1605 | 57.440873914266334 | -0.531613 | -17.1579 | 1 | 21 | 17 | 0.81 | 0.20 | - | yes | Open |
| 1601 | 57.52705416715253 | -0.530954 | -16.9189 | 0 | 18 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1614 | 57.85264677157971 | -0.490422 | -18.0454 | 1 | 19 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1609 | 60.11599950807816 | -0.447994 | -12.8081 | 0 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1617 | 60.24232745732181 | -0.513705 | -20.5035 | 0 | 14 | 14 | 0.67 | 0.00 | - | yes | Open |
| 1610 | 60.3300068809216 | -0.659216 | -15.2151 | 1 | 21 | 17 | 0.81 | 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
-17.227kcal/mol
Ligand efficiency (LE)
-0.4656kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.767
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
37HA
Physicochemical properties
Molecular weight
502.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.45
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
31.00kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
224.44kcal/mol
Minimised FF energy
193.44kcal/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.