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 (-0.533 kcal/mol/HA)
✓ Good fit quality (FQ -5.19)
✓ Strong H-bond network (6 bonds)
✗ Very high strain energy (30.4 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-16.511
kcal/mol
LE
-0.533
kcal/mol/HA
Fit Quality
-5.19
FQ (Leeson)
HAC
31
heavy atoms
MW
419
Da
LogP
2.73
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 30.4 kcal/mol
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 16
π–π 2
Clashes 9
Severe clashes 1
| Final rank | 8.383606760107506 | Score | -16.5108 |
|---|---|---|---|
| Inter norm | -0.759079 | Intra norm | 0.226472 |
| Top1000 | no | Excluded | yes |
| Contacts | 20 | H-bonds | 6 |
| Artifact reason | excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 47.4 | ||
| Residues | A:ALA10;A:ASN65;A:GLU31;A:GLY117;A:ILE61;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 | 17 | Native recall | 0.81 |
| Jaccard | 0.71 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2358 | 4.822469747379344 | -0.764644 | -18.9243 | 4 | 14 | 13 | 0.62 | 0.20 | - | no | Open |
| 1665 | 5.42950593626487 | -0.638011 | -18.0845 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 3078 | 6.693305545125362 | -0.677856 | -21.2964 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1415 | 6.997485955678474 | -0.769403 | -20.4461 | 12 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1577 | 7.070189169509696 | -0.658267 | -18.0029 | 14 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1416 | 7.787701402627455 | -0.826399 | -16.7147 | 9 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1168 | 8.66482697281027 | -0.85903 | -24.1449 | 14 | 22 | 0 | 0.00 | 0.00 | - | no | Open |
| 2359 | 6.448784910848785 | -0.795505 | -18.8591 | 4 | 16 | 16 | 0.76 | 0.20 | - | yes | Open |
| 2357 | 7.220269146956706 | -0.799218 | -18.9901 | 4 | 17 | 16 | 0.76 | 0.20 | - | yes | Open |
| 1575 | 8.335464547399798 | -0.801629 | -17.0574 | 11 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2362 | 8.383606760107506 | -0.759079 | -16.5108 | 6 | 20 | 17 | 0.81 | 0.40 | - | yes | Current |
| 1574 | 8.83452676007889 | -0.939351 | -23.6545 | 12 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1417 | 8.936139702285594 | -0.692268 | -16.3123 | 10 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1164 | 9.033269402082224 | -1.04935 | -31.2848 | 16 | 24 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1662 | 9.050952409369051 | -0.575781 | -12.5542 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3075 | 9.141367733833706 | -0.591825 | -12.2251 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1664 | 9.284472061935956 | -0.705002 | -11.5402 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1663 | 9.330954031555986 | -0.75164 | -13.7395 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1660 | 9.417724844730847 | -0.74557 | -13.174 | 10 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3076 | 9.598026592104436 | -0.63483 | -15.0635 | 10 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3073 | 9.611731786029138 | -0.76229 | -17.5526 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1418 | 9.662410604169752 | -0.71825 | -17.1284 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1576 | 10.184137956249957 | -0.828878 | -19.253 | 13 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1419 | 10.415183129164504 | -0.785463 | -22.5629 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2361 | 10.462931133319302 | -0.796928 | -23.8539 | 7 | 17 | 13 | 0.62 | 0.40 | - | yes | Open |
| 1661 | 10.49415971668658 | -0.689052 | -9.46579 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3077 | 10.686251932575471 | -0.764315 | -12.1171 | 12 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1573 | 10.941363191292378 | -0.78936 | -14.4552 | 15 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1166 | 11.217508467476 | -0.898444 | -22.6531 | 16 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1167 | 11.31876264663 | -0.890849 | -20.374 | 16 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1165 | 11.32585109453297 | -0.872163 | -19.5813 | 14 | 23 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2360 | 12.222152422165891 | -0.874188 | -23.3987 | 6 | 19 | 14 | 0.67 | 0.40 | - | yes | Open |
| 1420 | 12.222758504027746 | -0.7858 | -17.7968 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1169 | 12.327961998959461 | -0.858342 | -21.7389 | 16 | 24 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3074 | 13.160480563885375 | -0.849657 | -15.0048 | 11 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1572 | 13.706014271486874 | -0.982099 | -15.3228 | 13 | 17 | 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
-16.511kcal/mol
Ligand efficiency (LE)
-0.5326kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.189
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
419.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.73
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
30.39kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
103.82kcal/mol
Minimised FF energy
73.42kcal/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.