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 (-0.714 kcal/mol/HA)
✓ Good fit quality (FQ -7.78)
✗ Very high strain energy (69.9 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-34.290
kcal/mol
LE
-0.714
kcal/mol/HA
Fit Quality
-7.78
FQ (Leeson)
HAC
48
heavy atoms
MW
666
Da
LogP
3.32
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 69.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 2
Clashes 12
Severe clashes 0
| Final rank | 8.976375468270309 | Score | -34.2898 |
|---|---|---|---|
| Inter norm | -0.678732 | Intra norm | -0.0356375 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 2 |
| Artifact reason | geometry warning; 14 clashes; 12 protein contact clashes; high strain Δ 62.2 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;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 | 0.62 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 187 | 7.046093362648266 | -0.431063 | -20.3984 | 3 | 19 | 16 | 0.76 | 0.20 | - | no | Open |
| 192 | 8.301853465505781 | -0.68842 | -34.8191 | 1 | 19 | 15 | 0.71 | 0.00 | - | no | Open |
| 202 | 8.976375468270309 | -0.678732 | -34.2898 | 2 | 18 | 15 | 0.71 | 0.00 | - | no | Current |
| 188 | 9.223038280546254 | -0.672846 | -32.4578 | 3 | 17 | 14 | 0.67 | 0.00 | - | no | Open |
| 183 | 8.920792978032921 | -0.468095 | -23.8212 | 3 | 18 | 16 | 0.76 | 0.00 | - | yes | Open |
| 211 | 8.934057498477912 | -0.483102 | -20.5776 | 2 | 18 | 14 | 0.67 | 0.00 | - | yes | Open |
| 207 | 9.325230625292011 | -0.440129 | -23.2304 | 2 | 18 | 15 | 0.71 | 0.00 | - | yes | Open |
| 212 | 9.385367662612062 | -0.62104 | -35.6412 | 2 | 17 | 14 | 0.67 | 0.00 | - | yes | Open |
| 199 | 9.410970109148568 | -0.478647 | -23.4774 | 2 | 17 | 14 | 0.67 | 0.20 | - | yes | Open |
| 206 | 10.349143355721466 | -0.496709 | -21.7436 | 2 | 20 | 17 | 0.81 | 0.20 | - | yes | Open |
| 196 | 10.39185985277802 | -0.618847 | -35.7257 | 3 | 18 | 14 | 0.67 | 0.20 | - | yes | Open |
| 208 | 10.631188150812196 | -0.636884 | -30.1304 | 2 | 20 | 15 | 0.71 | 0.00 | - | yes | Open |
| 209 | 10.710915049189657 | -0.52021 | -24.3728 | 2 | 17 | 14 | 0.67 | 0.00 | - | yes | Open |
| 189 | 11.412782731469997 | -0.574283 | -23.0905 | 4 | 22 | 18 | 0.86 | 0.00 | - | yes | Open |
| 200 | 12.214373195383741 | -0.512721 | -22.0882 | 3 | 21 | 17 | 0.81 | 0.00 | - | yes | Open |
| 182 | 56.82333232190206 | -0.562452 | -23.8934 | 1 | 22 | 17 | 0.81 | 0.00 | - | yes | Open |
| 181 | 56.88822499216723 | -0.533815 | -19.5825 | 3 | 17 | 13 | 0.62 | 0.00 | - | yes | Open |
| 186 | 57.83149268842095 | -0.479602 | -21.0113 | 1 | 21 | 15 | 0.71 | 0.00 | - | yes | Open |
| 190 | 58.14900221408901 | -0.478899 | -23.0511 | 3 | 17 | 14 | 0.67 | 0.20 | - | yes | Open |
| 191 | 58.36531787474969 | -0.454564 | -23.0836 | 1 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
| 193 | 58.36765447112206 | -0.520084 | -27.0871 | 3 | 19 | 15 | 0.71 | 0.20 | - | yes | Open |
| 184 | 59.22330110573434 | -0.659759 | -32.7018 | 2 | 21 | 16 | 0.76 | 0.00 | - | yes | Open |
| 198 | 59.30599947461544 | -0.697567 | -35.2811 | 3 | 18 | 15 | 0.71 | 0.20 | - | yes | Open |
| 185 | 59.56808735675028 | -0.501855 | -17.703 | 1 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
| 195 | 60.411848818224065 | -0.483316 | -18.7886 | 4 | 21 | 17 | 0.81 | 0.00 | - | yes | Open |
| 205 | 60.81533695131229 | -0.436882 | -20.7428 | 2 | 18 | 16 | 0.76 | 0.00 | - | yes | Open |
| 197 | 61.0094885057823 | -0.461746 | -22.9093 | 5 | 22 | 18 | 0.86 | 0.40 | - | yes | Open |
| 203 | 61.1549820307581 | -0.64994 | -24.6222 | 3 | 18 | 14 | 0.67 | 0.00 | - | yes | Open |
| 194 | 61.88390246438668 | -0.467841 | -12.3449 | 4 | 20 | 15 | 0.71 | 0.00 | - | yes | Open |
| 204 | 62.63660517967377 | -0.56848 | -23.9005 | 2 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 201 | 63.44833780916627 | -0.520395 | -19.0647 | 4 | 16 | 13 | 0.62 | 0.20 | - | yes | Open |
| 210 | 70.09249765129265 | -0.47322 | -15.9495 | 2 | 20 | 16 | 0.76 | 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
-34.290kcal/mol
Ligand efficiency (LE)
-0.7144kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.783
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
48HA
Physicochemical properties
Molecular weight
665.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.32
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
69.88kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
143.91kcal/mol
Minimised FF energy
74.03kcal/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.