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 (-0.636 kcal/mol/HA)
✓ Good fit quality (FQ -6.31)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (25.3 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-20.981
kcal/mol
LE
-0.636
kcal/mol/HA
Fit Quality
-6.31
FQ (Leeson)
HAC
33
heavy atoms
MW
476
Da
LogP
4.69
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 25.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 4
Clashes 10
Severe clashes 3
| Final rank | 10.616966366313823 | Score | -20.9812 |
|---|---|---|---|
| Inter norm | -0.796232 | Intra norm | 0.16044 |
| Top1000 | no | Excluded | yes |
| Contacts | 19 | H-bonds | 5 |
| Artifact reason | excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 38.8 | ||
| Residues | A:ALA10;A:ARG29;A:ARG71;A:ASN65;A:GLN36;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR57;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 | 0.60 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2417 | 6.06945880071311 | -0.752573 | -21.2704 | 4 | 18 | 17 | 0.81 | 0.20 | - | no | Open |
| 2415 | 7.288728643782759 | -0.774897 | -22.1119 | 5 | 17 | 17 | 0.81 | 0.20 | - | no | Open |
| 1242 | 9.418457666480709 | -0.87513 | -20.4575 | 11 | 23 | 0 | 0.00 | 0.00 | - | no | Open |
| 2414 | 7.551348689830008 | -0.799903 | -20.1438 | 4 | 18 | 17 | 0.81 | 0.20 | - | yes | Open |
| 2416 | 7.758890827683868 | -0.786781 | -22.8566 | 2 | 18 | 17 | 0.81 | 0.20 | - | yes | Open |
| 2412 | 8.64002274057786 | -0.68914 | -16.9006 | 4 | 18 | 15 | 0.71 | 0.00 | - | yes | Open |
| 2413 | 8.81239933825477 | -0.788011 | -15.732 | 6 | 18 | 14 | 0.67 | 0.20 | - | yes | Open |
| 1238 | 10.226335323594125 | -0.940274 | -23.1449 | 11 | 24 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2411 | 10.616966366313823 | -0.796232 | -20.9812 | 5 | 19 | 15 | 0.71 | 0.20 | - | yes | Current |
| 2410 | 12.18989543754936 | -0.82635 | -24.7848 | 5 | 13 | 9 | 0.43 | 0.40 | - | yes | Open |
| 1237 | 12.265814991238258 | -0.877215 | -19.7034 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1240 | 13.274771078458699 | -0.794748 | -20.1122 | 15 | 23 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1239 | 15.680572642583229 | -0.709839 | -15.5357 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1241 | 17.207223853210625 | -0.893034 | -19.6221 | 14 | 22 | 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
-20.981kcal/mol
Ligand efficiency (LE)
-0.6358kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.308
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
475.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.69
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
25.28kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
76.41kcal/mol
Minimised FF energy
51.12kcal/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.