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 (-0.999 kcal/mol/HA)
✓ Good fit quality (FQ -8.95)
✓ Strong H-bond network (6 bonds)
✗ Very high strain energy (29.5 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-23.967
kcal/mol
LE
-0.999
kcal/mol/HA
Fit Quality
-8.95
FQ (Leeson)
HAC
24
heavy atoms
MW
369
Da
LogP
1.63
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 29.5 kcal/mol
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 21
π–π 2
Clashes 6
Severe clashes 2
| Final rank | 5.829656891162102 | Score | -23.9669 |
|---|---|---|---|
| Inter norm | -0.950372 | Intra norm | -0.048251 |
| Top1000 | no | Excluded | yes |
| Contacts | 14 | H-bonds | 6 |
| Artifact reason | excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 25.0 | ||
| Residues | A:ALA10;A:ARG29;A:GLN36;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;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 | 11 | Native recall | 0.52 |
| Jaccard | 0.46 | RMSD | - |
| H-bond strict | 3 | Strict recall | 0.60 |
| H-bond same residue+role | 3 | Role recall | 0.60 |
| H-bond same residue | 3 | Residue recall | 0.60 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2253 | 3.420161364834467 | -0.980113 | -23.4347 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2251 | 3.7541282467480235 | -1.01449 | -21.0972 | 9 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2175 | 3.7664680118373135 | -1.14015 | -26.1926 | 7 | 15 | 11 | 0.52 | 0.80 | - | no | Open |
| 1144 | 3.821890714115333 | -0.883315 | -20.0234 | 5 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1141 | 3.856949942136315 | -1.03898 | -24.7483 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1139 | 3.93864664759149 | -1.03385 | -23.8524 | 6 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2256 | 4.139830257890376 | -1.32222 | -31.3752 | 9 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2907 | 4.203761026289352 | -1.03419 | -24.3577 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2904 | 4.361478499891133 | -1.097 | -25.9648 | 11 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2905 | 4.4156613226880825 | -1.16817 | -29.4909 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2912 | 4.555056647206074 | -0.936033 | -22.184 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2258 | 4.603012486605365 | -1.19496 | -26.4091 | 10 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2176 | 4.634902936056227 | -1.17359 | -27.9475 | 7 | 16 | 12 | 0.57 | 0.80 | - | no | Open |
| 2178 | 4.844625435605755 | -1.0904 | -24.6641 | 8 | 16 | 12 | 0.57 | 0.80 | - | no | Open |
| 2903 | 4.92104624319408 | -0.867192 | -19.35 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1140 | 5.17083171579989 | -0.899789 | -20.8822 | 11 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2259 | 5.376082781010201 | -1.12361 | -20.328 | 10 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1143 | 5.493060296203853 | -0.953861 | -23.8738 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2177 | 5.829656891162102 | -0.950372 | -23.9669 | 6 | 14 | 11 | 0.52 | 0.60 | - | yes | Current |
| 2911 | 5.933561974660224 | -0.977531 | -22.1696 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2260 | 6.043406487668909 | -1.03032 | -22.6453 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1138 | 6.08397495360762 | -0.877014 | -20.989 | 5 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2257 | 6.088552464205872 | -1.0349 | -23.3419 | 9 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2906 | 6.107806367669729 | -0.946393 | -23.9953 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2908 | 6.796857614618233 | -0.718013 | -16.1162 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2252 | 7.085923933798884 | -0.860813 | -22.5682 | 3 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2255 | 7.500494196108233 | -1.06491 | -26.1039 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2909 | 7.821530294600496 | -0.964594 | -21.9257 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1145 | 8.703058575631912 | -0.882441 | -18.2066 | 6 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2254 | 12.562948423570543 | -0.987372 | -25.644 | 9 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1142 | 54.46503986078015 | -0.958105 | -22.4837 | 6 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2910 | 57.28611185104623 | -0.996789 | -22.2427 | 10 | 14 | 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
-23.967kcal/mol
Ligand efficiency (LE)
-0.9986kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.950
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
369.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.63
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
29.47kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-5.95kcal/mol
Minimised FF energy
-35.42kcal/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.