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 (-0.518 kcal/mol/HA)
✓ Good fit quality (FQ -5.14)
✗ Very high strain energy (35.3 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-17.086
kcal/mol
LE
-0.518
kcal/mol/HA
Fit Quality
-5.14
FQ (Leeson)
HAC
33
heavy atoms
MW
448
Da
LogP
1.80
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 35.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 3
Clashes 5
Severe clashes 0
| Final rank | 5.744303461001272 | Score | -17.0864 |
|---|---|---|---|
| Inter norm | -0.541821 | Intra norm | 0.0240508 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 1 |
| Artifact reason | geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 36.6 | ||
| Residues | A:ARG29;A:ASN65;A:ASP22;A:GLY21;A:ILE61;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60 | ||
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1016 | 3.6903788952797765 | -0.476658 | -19.7047 | 4 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1015 | 4.336715025239418 | -0.476824 | -16.4556 | 3 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1011 | 4.677775971132904 | -0.490975 | -16.5462 | 3 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1256 | 4.87390419593541 | -0.598743 | -22.6002 | 0 | 16 | 14 | 0.67 | 0.00 | - | no | Open |
| 1253 | 5.744303461001272 | -0.541821 | -17.0864 | 1 | 14 | 11 | 0.52 | 0.20 | - | no | Current |
| 1254 | 6.657045936166917 | -0.566659 | -19.5657 | 0 | 20 | 18 | 0.86 | 0.00 | - | no | Open |
| 1014 | 53.77516763994396 | -0.401003 | -11.6208 | 1 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1010 | 54.36786590845734 | -0.563195 | -19.5894 | 3 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1255 | 55.20943744404354 | -0.742831 | -26.5815 | 1 | 23 | 19 | 0.90 | 0.00 | - | no | Open |
| 1009 | 55.269055794228294 | -0.396214 | -15.0353 | 0 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1249 | 55.903832911816465 | -0.576255 | -23.5896 | 0 | 17 | 16 | 0.76 | 0.00 | - | no | Open |
| 1250 | 55.25138654316312 | -0.706578 | -23.0511 | 1 | 21 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1012 | 55.27958761014378 | -0.534138 | -15.972 | 2 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1251 | 57.356232960664 | -0.658721 | -19.8679 | 1 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1013 | 58.320955243854094 | -0.441868 | -11.1203 | 2 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1252 | 59.843782502125954 | -0.546685 | -8.16592 | 1 | 20 | 18 | 0.86 | 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
-17.086kcal/mol
Ligand efficiency (LE)
-0.5178kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.137
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
447.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.80
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
35.30kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
130.82kcal/mol
Minimised FF energy
95.52kcal/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.