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 (-0.716 kcal/mol/HA)
✓ Good fit quality (FQ -7.17)
✗ Very high strain energy (27.7 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-24.351
kcal/mol
LE
-0.716
kcal/mol/HA
Fit Quality
-7.17
FQ (Leeson)
HAC
34
heavy atoms
MW
467
Da
LogP
5.71
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 27.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 1
Clashes 9
Severe clashes 0
| Final rank | 5.422202675628983 | Score | -24.3513 |
|---|---|---|---|
| Inter norm | -0.696439 | Intra norm | -0.019777 |
| Top1000 | no | Excluded | no |
| Contacts | 19 | H-bonds | 2 |
| Artifact reason | geometry warning; 11 clashes; 9 protein contact clashes; high strain Δ 27.5 | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;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 | 17 | Native recall | 0.81 |
| Jaccard | 0.74 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2580 | 5.160709902713007 | -0.590921 | -17.8316 | 6 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 3066 | 5.178476442857638 | -0.714923 | -26.2833 | 3 | 17 | 14 | 0.67 | 0.00 | - | no | Open |
| 3070 | 5.422202675628983 | -0.696439 | -24.3513 | 2 | 19 | 17 | 0.81 | 0.20 | - | no | Current |
| 2577 | 5.423417647618024 | -0.531526 | -16.5011 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 3064 | 5.981179083474143 | -0.88379 | -28.1667 | 2 | 19 | 15 | 0.71 | 0.00 | - | yes | Open |
| 2582 | 6.589048505643092 | -0.445477 | -18.6025 | 5 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3068 | 6.73386768128858 | -0.833162 | -32.6734 | 3 | 18 | 14 | 0.67 | 0.20 | - | yes | Open |
| 3067 | 7.110240345645158 | -0.800863 | -23.9591 | 1 | 15 | 12 | 0.57 | 0.00 | - | yes | Open |
| 2583 | 7.719990143543413 | -0.495318 | -17.3941 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2584 | 8.09953557343121 | -0.488068 | -14.8372 | 4 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3065 | 8.28395616304644 | -0.785058 | -20.3553 | 1 | 19 | 16 | 0.76 | 0.20 | - | yes | Open |
| 2578 | 9.227845278060908 | -0.522937 | -10.6139 | 6 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2581 | 57.261206707921524 | -0.510444 | -17.0586 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2579 | 57.882324305812524 | -0.541258 | -15.7998 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3063 | 58.41910120950779 | -0.709047 | -20.2755 | 5 | 15 | 14 | 0.67 | 0.00 | - | yes | Open |
| 3069 | 59.725427282701794 | -0.731909 | -21.8112 | 2 | 20 | 17 | 0.81 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-24.351kcal/mol
Ligand efficiency (LE)
-0.7162kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.166
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
466.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.71
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.66kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
98.57kcal/mol
Minimised FF energy
70.91kcal/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.