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 (-0.409 kcal/mol/HA)
✓ Good fit quality (FQ -4.37)
✗ Very high strain energy (30.1 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-17.978
kcal/mol
LE
-0.409
kcal/mol/HA
Fit Quality
-4.37
FQ (Leeson)
HAC
44
heavy atoms
MW
607
Da
LogP
4.78
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 30.1 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 1
Clashes 8
Severe clashes 1
| Final rank | 8.07721139061682 | Score | -17.9777 |
|---|---|---|---|
| Inter norm | -0.516534 | Intra norm | 0.10795 |
| Top1000 | no | Excluded | yes |
| Contacts | 16 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 48.9 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:ASP22;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:TRP25;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 | 11 | Native recall | 0.52 |
| Jaccard | 0.42 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 219 | 4.6302099942158925 | -0.503435 | -20.6429 | 0 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 139 | 5.794697303459581 | -0.392755 | -18.0678 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 217 | 6.116056632700398 | -0.50366 | -23.1694 | 0 | 20 | 16 | 0.76 | 0.00 | - | no | Open |
| 247 | 7.619680315638954 | -0.494608 | -15.7059 | 0 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 213 | 8.172789639007322 | -0.580209 | -26.3337 | 3 | 20 | 16 | 0.76 | 0.00 | - | no | Open |
| 215 | 9.068038958891496 | -0.603154 | -21.3249 | 3 | 18 | 15 | 0.71 | 0.00 | - | no | Open |
| 140 | 9.672599851697436 | -0.400196 | -15.5328 | 5 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 241 | 10.053624366210254 | -0.560046 | -30.1296 | 1 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 240 | 7.341478671968607 | -0.584644 | -25.7145 | 1 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 222 | 8.07721139061682 | -0.516534 | -17.9777 | 1 | 16 | 11 | 0.52 | 0.00 | - | yes | Current |
| 137 | 8.575914499429317 | -0.396661 | -16.5688 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 245 | 8.881429646481902 | -0.573363 | -19.1523 | 1 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 220 | 9.438224068420311 | -0.602712 | -19.2251 | 2 | 21 | 17 | 0.81 | 0.00 | - | yes | Open |
| 214 | 9.96079017008822 | -0.520144 | -26.0539 | 2 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 246 | 10.489749462601512 | -0.608072 | -18.308 | 2 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 216 | 11.234574649205847 | -0.49917 | -18.3088 | 2 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 244 | 11.559469917061858 | -0.579467 | -23.8198 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 242 | 12.209807756178435 | -0.581409 | -25.4869 | 1 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 221 | 12.806466053653423 | -0.59562 | -21.5257 | 3 | 18 | 15 | 0.71 | 0.20 | - | yes | Open |
| 218 | 58.63076534262176 | -0.579693 | -21.4408 | 3 | 16 | 11 | 0.52 | 0.20 | - | yes | Open |
| 138 | 58.913850953012265 | -0.516596 | -20.5496 | 3 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 243 | 63.24444273701941 | -0.606511 | -27.6238 | 3 | 15 | 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
-17.978kcal/mol
Ligand efficiency (LE)
-0.4086kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.366
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
44HA
Physicochemical properties
Molecular weight
606.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.78
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
30.11kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
164.51kcal/mol
Minimised FF energy
134.40kcal/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.