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 (-0.637 kcal/mol/HA)
✓ Good fit quality (FQ -6.32)
✗ Very high strain energy (32.8 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-21.030
kcal/mol
LE
-0.637
kcal/mol/HA
Fit Quality
-6.32
FQ (Leeson)
HAC
33
heavy atoms
MW
449
Da
LogP
0.99
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 32.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 1
Clashes 4
Severe clashes 1
| Final rank | 54.66994102171295 | Score | -21.0296 |
|---|---|---|---|
| Inter norm | -0.667223 | Intra norm | 0.029962 |
| Top1000 | no | Excluded | yes |
| Contacts | 20 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 13 clashes; 1 protein clash | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;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 | 18 | Native recall | 0.86 |
| Jaccard | 0.78 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1284 | 4.172492798057761 | -0.691678 | -21.4669 | 1 | 18 | 16 | 0.76 | 0.00 | - | no | Open |
| 1280 | 4.629041323995276 | -0.676242 | -20.9612 | 1 | 17 | 15 | 0.71 | 0.00 | - | no | Open |
| 1276 | 4.662618298505976 | -0.692466 | -23.095 | 1 | 16 | 15 | 0.71 | 0.00 | - | no | Open |
| 1283 | 5.18971036716906 | -0.626523 | -21.4914 | 1 | 18 | 17 | 0.81 | 0.00 | - | no | Open |
| 1277 | 5.310001567682863 | -0.728159 | -16.1425 | 1 | 16 | 14 | 0.67 | 0.20 | - | no | Open |
| 1281 | 5.80092148213648 | -0.753952 | -17.2534 | 2 | 20 | 18 | 0.86 | 0.00 | - | no | Open |
| 1278 | 54.117350219054465 | -0.728457 | -20.4523 | 1 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 1279 | 54.34594533806591 | -0.630717 | -16.7441 | 0 | 21 | 19 | 0.90 | 0.00 | - | no | Open |
| 1273 | 55.41740124392757 | -0.700619 | -22.3466 | 1 | 20 | 18 | 0.86 | 0.00 | - | no | Open |
| 1274 | 54.66994102171295 | -0.667223 | -21.0296 | 1 | 20 | 18 | 0.86 | 0.00 | - | yes | Current |
| 1282 | 56.41272350861168 | -0.722502 | -22.1989 | 1 | 18 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1275 | 58.94150078610995 | -0.720799 | -20.125 | 1 | 19 | 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
-21.030kcal/mol
Ligand efficiency (LE)
-0.6373kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.323
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
448.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.99
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
32.85kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
254.79kcal/mol
Minimised FF energy
221.95kcal/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.