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 (-0.676 kcal/mol/HA)
✓ Good fit quality (FQ -6.71)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (31.3 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-22.303
kcal/mol
LE
-0.676
kcal/mol/HA
Fit Quality
-6.71
FQ (Leeson)
HAC
33
heavy atoms
MW
449
Da
LogP
2.81
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 31.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 2
Clashes 10
Severe clashes 1
| Final rank | 8.340988083078011 | Score | -22.3033 |
|---|---|---|---|
| Inter norm | -0.77009 | Intra norm | 0.0942331 |
| Top1000 | no | Excluded | yes |
| Contacts | 19 | H-bonds | 5 |
| Artifact reason | excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 52.0 | ||
| Residues | A:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;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 | 0.74 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 445 | 4.154114730771459 | -0.650508 | -21.2918 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 322 | 4.177594072789776 | -0.880164 | -24.3996 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 321 | 4.458317025851118 | -0.686581 | -22.1581 | 2 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 519 | 5.10880226697905 | -0.759846 | -24.3321 | 2 | 17 | 12 | 0.57 | 0.00 | - | no | Open |
| 262 | 6.070215521680314 | -0.577649 | -16.3414 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 392 | 6.165336770816363 | -0.667175 | -15.9997 | 7 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 313 | 6.336293094901213 | -0.813527 | -23.824 | 10 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 446 | 6.564418399474676 | -0.665881 | -20.9553 | 3 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 389 | 8.687498308714803 | -0.670651 | -21.1159 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 390 | 6.205806235919454 | -0.564556 | -18.2462 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 391 | 6.480103485589231 | -0.626207 | -20.1522 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 443 | 6.820676061891411 | -0.671391 | -13.5242 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 264 | 7.174772081194362 | -0.650939 | -17.2384 | 2 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 263 | 7.656899628235206 | -0.637697 | -19.0088 | 3 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 518 | 8.340988083078011 | -0.77009 | -22.3033 | 5 | 19 | 17 | 0.81 | 0.00 | - | yes | Current |
| 444 | 8.4294322427143 | -0.690095 | -19.2866 | 2 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 516 | 8.438261706799205 | -0.666752 | -19.2267 | 1 | 17 | 13 | 0.62 | 0.00 | - | yes | Open |
| 517 | 8.501233646691418 | -0.906175 | -22.1958 | 4 | 20 | 17 | 0.81 | 0.40 | - | yes | Open |
| 261 | 9.098563270173853 | -0.686392 | -20.0831 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 312 | 11.190688532722767 | -0.742864 | -24.4344 | 9 | 19 | 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
-22.303kcal/mol
Ligand efficiency (LE)
-0.6759kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.706
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
448.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.81
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
31.30kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
33.72kcal/mol
Minimised FF energy
2.42kcal/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.