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 (-0.912 kcal/mol/HA)
✓ Good fit quality (FQ -8.41)
✓ Strong H-bond network (8 bonds)
✗ Very high strain energy (30.9 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-23.725
kcal/mol
LE
-0.912
kcal/mol/HA
Fit Quality
-8.41
FQ (Leeson)
HAC
26
heavy atoms
MW
398
Da
LogP
2.41
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 30.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 8
Hydrophobic 22
π–π 2
Clashes 11
Severe clashes 0
| Final rank | 5.135210682550175 | Score | -23.725 |
|---|---|---|---|
| Inter norm | -1.0215 | Intra norm | 0.108998 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 8 |
| Artifact reason | geometry warning; 7 clashes; 11 protein contact clashes; high strain Δ 29.8 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:GLY117;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:TRP25;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 | 14 | Native recall | 0.67 |
| Jaccard | 0.56 | RMSD | - |
| H-bond strict | 3 | Strict recall | 0.60 |
| H-bond same residue+role | 4 | Role recall | 0.80 |
| H-bond same residue | 4 | Residue recall | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 892 | 3.2988337319335175 | -1.18431 | -27.6171 | 11 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1106 | 4.436589892722038 | -0.967078 | -23.6974 | 6 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 2148 | 5.135210682550175 | -1.0215 | -23.725 | 8 | 18 | 14 | 0.67 | 0.80 | - | no | Current |
| 2236 | 5.3903963332693134 | -1.12903 | -26.9003 | 9 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1437 | 6.096250678033801 | -0.767572 | -19.165 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1107 | 5.473862115949724 | -0.908072 | -22.1797 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2146 | 5.959474014948972 | -1.05705 | -26.1512 | 8 | 17 | 13 | 0.62 | 0.80 | - | yes | Open |
| 893 | 6.150430914412864 | -1.13929 | -24.8106 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2147 | 6.234395493646846 | -1.09509 | -24.6491 | 9 | 15 | 11 | 0.52 | 0.80 | - | yes | Open |
| 2145 | 6.447290327972496 | -0.998942 | -25.3971 | 7 | 18 | 14 | 0.67 | 0.80 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.725kcal/mol
Ligand efficiency (LE)
-0.9125kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.407
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
397.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.41
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
30.85kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-10.54kcal/mol
Minimised FF energy
-41.39kcal/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.