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.
✓ Good LE (-0.378 kcal/mol/HA)
✓ Good fit quality (FQ -3.97)
✓ Strong H-bond network (6 bonds)
✗ Very high strain energy (34.6 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-15.476
kcal/mol
LE
-0.378
kcal/mol/HA
Fit Quality
-3.97
FQ (Leeson)
HAC
41
heavy atoms
MW
560
Da
LogP
4.89
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 34.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 24
π–π 3
Clashes 17
Severe clashes 5
| Final rank | 63.304853444240734 | Score | -15.4755 |
|---|---|---|---|
| Inter norm | -0.643864 | Intra norm | 0.266413 |
| Top1000 | no | Excluded | yes |
| Contacts | 20 | H-bonds | 6 |
| Artifact reason | excluded; geometry warning; 15 clashes; 5 protein clashes | ||
| Residues | A:ALA10;A:ARG29;A:ASP22;A:GLU31;A:ILE115;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;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 | 15 | Native recall | 0.71 |
| Jaccard | 0.58 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.40 |
| H-bond same residue+role | 2 | Role recall | 0.40 |
| H-bond same residue | 2 | Residue recall | 0.40 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1461 | 6.5050686991381585 | -0.407696 | -18.7055 | 5 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1974 | 7.040912945152628 | -0.524954 | -15.6352 | 1 | 20 | 17 | 0.81 | 0.00 | - | no | Open |
| 1009 | 7.232243475862548 | -0.485624 | -17.6828 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1971 | 7.5493867759366236 | -0.603018 | -21.4648 | 6 | 20 | 17 | 0.81 | 0.60 | - | no | Open |
| 1460 | 6.783321590410213 | -0.319976 | -12.1912 | 4 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1459 | 7.479745813216345 | -0.329572 | -12.8214 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1007 | 9.125123296159526 | -0.481056 | -20.3981 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1972 | 10.515367315427884 | -0.503087 | -18.1129 | 5 | 20 | 17 | 0.81 | 0.20 | - | yes | Open |
| 1008 | 10.520214039538198 | -0.61835 | -20.835 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1462 | 56.97846377170445 | -0.506709 | -20.233 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1010 | 59.231366956940846 | -0.353916 | -12.1336 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1973 | 63.304853444240734 | -0.643864 | -15.4755 | 6 | 20 | 15 | 0.71 | 0.40 | - | yes | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-15.476kcal/mol
Ligand efficiency (LE)
-0.3775kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-3.966
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
41HA
Physicochemical properties
Molecular weight
559.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.89
Lipinski: ≤ 5
Rotatable bonds
10
Conformational strain (MMFF94s)
Strain energy (ΔE)
34.55kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
106.48kcal/mol
Minimised FF energy
71.93kcal/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.