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 (-0.622 kcal/mol/HA)
✓ Good fit quality (FQ -6.28)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (24.5 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-21.783
kcal/mol
LE
-0.622
kcal/mol/HA
Fit Quality
-6.28
FQ (Leeson)
HAC
35
heavy atoms
MW
471
Da
LogP
4.21
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 24.5 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 3
Clashes 8
Severe clashes 0
| Final rank | 6.033288432484866 | Score | -21.7834 |
|---|---|---|---|
| Inter norm | -0.618468 | Intra norm | -0.00391583 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 3 |
| Artifact reason | geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 24.3 | ||
| Residues | A:ARG29;A:ASN65;A:ASP22;A:GLY21;A:ILE61;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PRO27;A:PRO62;A:SER60;A:THR57;A:VAL116 | ||
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 | 11 | Native recall | 0.52 |
| Jaccard | 0.46 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1361 | 5.285932816292426 | -0.583383 | -19.2555 | 3 | 17 | 14 | 0.67 | 0.20 | - | no | Open |
| 1359 | 5.645237162559839 | -0.54001 | -18.3822 | 0 | 18 | 18 | 0.86 | 0.00 | - | no | Open |
| 516 | 5.9317471941878885 | -0.639332 | -18.9075 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 519 | 6.030492630509353 | -0.618127 | -12.4709 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1357 | 6.033288432484866 | -0.618468 | -21.7834 | 3 | 14 | 11 | 0.52 | 0.20 | - | no | Current |
| 517 | 6.9143397434043985 | -0.686772 | -20.3283 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 515 | 57.76441284196875 | -0.73519 | -17.1413 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 512 | 56.27641658683974 | -0.644971 | -17.2738 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 514 | 58.02966704469649 | -0.706296 | -21.0217 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1360 | 58.20375068390502 | -0.518137 | -11.1156 | 2 | 21 | 19 | 0.90 | 0.00 | - | yes | Open |
| 1358 | 58.22189820618301 | -0.680031 | -15.9048 | 2 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 513 | 58.56527856047408 | -0.726922 | -23.7588 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1364 | 58.691692518465146 | -0.637471 | -19.647 | 1 | 18 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1363 | 58.73527100549721 | -0.685777 | -18.2544 | 2 | 23 | 19 | 0.90 | 0.00 | - | yes | Open |
| 518 | 58.81415690039258 | -0.709034 | -21.9524 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1362 | 60.668165393281505 | -0.729934 | -11.1864 | 2 | 21 | 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
-21.783kcal/mol
Ligand efficiency (LE)
-0.6224kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.278
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
470.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.21
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
24.50kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
82.68kcal/mol
Minimised FF energy
58.18kcal/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.