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 (-0.887 kcal/mol/HA)
✓ Good fit quality (FQ -8.38)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (34.0 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-24.842
kcal/mol
LE
-0.887
kcal/mol/HA
Fit Quality
-8.38
FQ (Leeson)
HAC
28
heavy atoms
MW
424
Da
LogP
2.39
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 34.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 2
Clashes 6
Severe clashes 0
| Final rank | 4.422122670354982 | Score | -24.8423 |
|---|---|---|---|
| Inter norm | -0.930092 | Intra norm | 0.0428659 |
| Top1000 | no | Excluded | no |
| Contacts | 19 | H-bonds | 3 |
| Artifact reason | geometry warning; 8 clashes; 6 protein contact clashes; high strain Δ 41.2 | ||
| Residues | A:ALA10;A:ASN65;A:GLU31;A:GLY117;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:TYR34;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 | 18 | Native recall | 0.86 |
| Jaccard | 0.82 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.40 |
| H-bond same residue+role | 2 | Role recall | 0.40 |
| H-bond same residue | 2 | Residue recall | 0.40 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 684 | 2.998114427523072 | -0.914312 | -27.7045 | 0 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 683 | 3.423239363374118 | -0.875663 | -24.9781 | 2 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1428 | 3.9298186005779687 | -0.605853 | -14.9466 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1426 | 4.399758051131676 | -0.71286 | -18.2694 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2143 | 4.422122670354982 | -0.930092 | -24.8423 | 3 | 19 | 18 | 0.86 | 0.40 | - | no | Current |
| 1101 | 4.667749878403291 | -0.757253 | -20.6541 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 873 | 4.99792091193104 | -0.804988 | -21.6072 | 3 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 2876 | 5.155972220850824 | -0.702132 | -19.841 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 870 | 5.524561054711304 | -0.782276 | -19.8489 | 3 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 869 | 6.723600251274246 | -0.830931 | -22.6515 | 3 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 872 | 7.305716645891471 | -0.837824 | -22.3125 | 5 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 2875 | 4.806340784632896 | -0.853624 | -23.9239 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2144 | 6.839755713793148 | -0.883202 | -23.6779 | 3 | 18 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1102 | 6.922431059103933 | -0.813433 | -22.2882 | 11 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1098 | 7.199951055038816 | -0.854857 | -22.3935 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1099 | 7.644389496276355 | -0.821841 | -24.4138 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1429 | 7.695611950082826 | -0.8002 | -21.9823 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1100 | 7.749640710391436 | -0.842191 | -17.8741 | 3 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 871 | 7.815700220262551 | -0.786889 | -13.9217 | 4 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 868 | 8.1520816586295 | -0.790344 | -24.4174 | 5 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1427 | 8.345073488173243 | -0.625804 | -20.6871 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1103 | 9.503399408675296 | -0.846508 | -23.4398 | 1 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 874 | 15.203640504046483 | -0.795666 | -22.1396 | 2 | 20 | 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
-24.842kcal/mol
Ligand efficiency (LE)
-0.8872kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.376
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
423.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.39
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
34.04kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
20.50kcal/mol
Minimised FF energy
-13.54kcal/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.