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 (-0.726 kcal/mol/HA)
✓ Good fit quality (FQ -7.38)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (35.4 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-26.145
kcal/mol
LE
-0.726
kcal/mol/HA
Fit Quality
-7.38
FQ (Leeson)
HAC
36
heavy atoms
MW
499
Da
LogP
1.32
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 35.4 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 2
Clashes 6
Severe clashes 0
| Final rank | 5.706027826547977 | Score | -26.1446 |
|---|---|---|---|
| Inter norm | -0.743037 | Intra norm | 0.016798 |
| Top1000 | no | Excluded | no |
| Contacts | 22 | H-bonds | 5 |
| Artifact reason | geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 40.6 | ||
| Residues | A:ALA10;A:ARG29;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;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 | 0.72 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2011 | 5.706027826547977 | -0.743037 | -26.1446 | 5 | 22 | 18 | 0.86 | 0.20 | - | no | Current |
| 2010 | 5.9821142219563175 | -0.743174 | -21.2134 | 5 | 21 | 18 | 0.86 | 0.00 | - | no | Open |
| 2012 | 6.051728550566184 | -0.900154 | -28.1429 | 2 | 21 | 18 | 0.86 | 0.00 | - | no | Open |
| 691 | 6.22419709568692 | -0.77832 | -29.295 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1157 | 6.367278112405428 | -0.574476 | -19.1031 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 689 | 7.328521300895317 | -0.835982 | -24.2265 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2905 | 7.425182853787874 | -0.547023 | -18.3027 | 8 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 2903 | 7.478732233143111 | -0.489011 | -16.5786 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2904 | 8.13758035989908 | -0.51539 | -14.5457 | 5 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1156 | 8.144375397084657 | -0.604565 | -18.3073 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2902 | 7.706660613385158 | -0.610535 | -20.7255 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2013 | 7.72529690787295 | -0.860957 | -25.1423 | 5 | 21 | 18 | 0.86 | 0.20 | - | yes | Open |
| 1159 | 8.146773064511025 | -0.65646 | -20.8734 | 10 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 690 | 9.409315266972218 | -1.05271 | -26.0105 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1158 | 9.71105529201685 | -0.731116 | -19.4621 | 9 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 688 | 10.094372295044739 | -0.844333 | -21.5743 | 4 | 14 | 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
-26.145kcal/mol
Ligand efficiency (LE)
-0.7262kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.381
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
36HA
Physicochemical properties
Molecular weight
498.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.32
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
35.44kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
47.80kcal/mol
Minimised FF energy
12.36kcal/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.