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.
✓ Good LE (-0.310 kcal/mol/HA)
✓ Good fit quality (FQ -3.50)
✓ Strong H-bond network (6 bonds)
✗ Very high strain energy (50.2 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-17.687
kcal/mol
LE
-0.310
kcal/mol/HA
Fit Quality
-3.50
FQ (Leeson)
HAC
57
heavy atoms
MW
807
Da
LogP
-0.10
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: good
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 50.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 24
π–π 1
Clashes 13
Severe clashes 0
| Final rank | 11.089452223175337 | Score | -17.6866 |
|---|---|---|---|
| Inter norm | -0.314091 | Intra norm | 0.00380048 |
| Top1000 | no | Excluded | no |
| Contacts | 20 | H-bonds | 6 |
| Artifact reason | geometry warning; 23 clashes; 13 protein contact clashes; high strain Δ 59.9 | ||
| Residues | A:ALA10;A:ASN65;A:GLN36;A:GLU31;A:ILE139;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:LYS64;A:LYS69;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;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 | 14 | Native recall | 0.67 |
| Jaccard | 0.52 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 424 | 10.22985944447082 | -0.332253 | -4.60113 | 3 | 21 | 17 | 0.81 | 0.20 | - | no | Open |
| 415 | 11.089452223175337 | -0.314091 | -17.6866 | 6 | 20 | 14 | 0.67 | 0.20 | - | no | Current |
| 418 | 12.414759298950461 | -0.3648 | 1.39671 | 5 | 18 | 14 | 0.67 | 0.20 | - | no | Open |
| 419 | 56.72975455695754 | -0.301225 | -16.2224 | 4 | 21 | 16 | 0.76 | 0.20 | - | yes | Open |
| 413 | 60.263401725999415 | -0.381953 | -6.88099 | 4 | 20 | 13 | 0.62 | 0.20 | - | yes | Open |
| 412 | 60.65996405484752 | -0.39595 | -19.7072 | 5 | 20 | 14 | 0.67 | 0.20 | - | yes | Open |
| 417 | 61.50374170523741 | -0.447926 | -12.3849 | 7 | 20 | 16 | 0.76 | 0.20 | - | yes | Open |
| 421 | 63.263339946251804 | -0.398364 | -15.4962 | 6 | 22 | 15 | 0.71 | 0.40 | - | yes | Open |
| 420 | 63.93161945069244 | -0.352717 | 0.627335 | 6 | 18 | 13 | 0.62 | 0.20 | - | yes | Open |
| 414 | 63.96431141529317 | -0.313945 | 0.202136 | 5 | 19 | 14 | 0.67 | 0.20 | - | yes | Open |
| 416 | 64.26858767465981 | -0.318489 | -0.416342 | 6 | 21 | 15 | 0.71 | 0.40 | - | yes | Open |
| 422 | 65.55284950200904 | -0.262384 | 7.79438 | 4 | 22 | 15 | 0.71 | 0.20 | - | yes | Open |
| 423 | 70.81741076348771 | -0.397975 | 12.174 | 4 | 24 | 19 | 0.90 | 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
-17.687kcal/mol
Ligand efficiency (LE)
-0.3103kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-3.500
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
57HA
Physicochemical properties
Molecular weight
806.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.10
Lipinski: ≤ 5
Rotatable bonds
10
Conformational strain (MMFF94s)
Strain energy (ΔE)
50.24kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
106.48kcal/mol
Minimised FF energy
56.24kcal/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.