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 (-0.467 kcal/mol/HA)
✓ Good fit quality (FQ -4.60)
✗ Very high strain energy (27.5 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-14.958
kcal/mol
LE
-0.467
kcal/mol/HA
Fit Quality
-4.60
FQ (Leeson)
HAC
32
heavy atoms
MW
443
Da
LogP
4.96
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 27.5 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 1
Clashes 8
Severe clashes 1
| Final rank | 55.8560498443864 | Score | -14.9584 |
|---|---|---|---|
| Inter norm | -0.613829 | Intra norm | 0.14638 |
| Top1000 | no | Excluded | yes |
| Contacts | 17 | H-bonds | 2 |
| Artifact reason | excluded; geometry warning; 12 clashes; 1 protein clash | ||
| Residues | A:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;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 | 15 | Native recall | 0.71 |
| Jaccard | 0.65 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 435 | 3.057514546323074 | -0.572263 | -17.8542 | 1 | 17 | 17 | 0.81 | 0.00 | - | no | Open |
| 440 | 3.4668939457386014 | -0.590039 | -17.8632 | 2 | 16 | 15 | 0.71 | 0.00 | - | no | Open |
| 439 | 4.175668711275157 | -0.549677 | -17.9723 | 2 | 16 | 16 | 0.76 | 0.00 | - | no | Open |
| 433 | 53.81710761893374 | -0.579077 | -16.9535 | 1 | 19 | 18 | 0.86 | 0.00 | - | no | Open |
| 434 | 53.94273342240976 | -0.603233 | -18.4033 | 2 | 18 | 16 | 0.76 | 0.00 | - | no | Open |
| 425 | 53.95851668372876 | -0.735597 | -23.023 | 5 | 17 | 17 | 0.81 | 0.00 | - | yes | Open |
| 431 | 54.59416157099892 | -0.771354 | -18.9272 | 3 | 17 | 16 | 0.76 | 0.00 | - | yes | Open |
| 428 | 54.923407562540106 | -0.689753 | -20.2078 | 3 | 18 | 18 | 0.86 | 0.00 | - | yes | Open |
| 429 | 55.1700639471222 | -0.648456 | -19.8793 | 4 | 15 | 14 | 0.67 | 0.00 | - | yes | Open |
| 436 | 55.31164497253749 | -0.60441 | -12.7231 | 4 | 17 | 14 | 0.67 | 0.00 | - | yes | Open |
| 432 | 55.34020076894382 | -0.588884 | -18.7099 | 1 | 18 | 17 | 0.81 | 0.00 | - | yes | Open |
| 427 | 55.43335845771511 | -0.746346 | -20.8858 | 3 | 18 | 17 | 0.81 | 0.00 | - | yes | Open |
| 437 | 55.67415169635574 | -0.701393 | -21.8994 | 2 | 20 | 19 | 0.90 | 0.00 | - | yes | Open |
| 438 | 55.73605571770471 | -0.568543 | -17.8832 | 2 | 18 | 17 | 0.81 | 0.00 | - | yes | Open |
| 426 | 55.8560498443864 | -0.613829 | -14.9584 | 2 | 17 | 15 | 0.71 | 0.00 | - | yes | Current |
| 430 | 56.47577019016492 | -0.732563 | -21.9319 | 5 | 18 | 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
-14.958kcal/mol
Ligand efficiency (LE)
-0.4674kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.597
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
32HA
Physicochemical properties
Molecular weight
442.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.96
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.47kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
141.74kcal/mol
Minimised FF energy
114.26kcal/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.