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
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.030 kcal/mol/HA)
✓ Good fit quality (FQ -9.09)
✓ Strong H-bond network (8 bonds)
✗ Very high strain energy (23.3 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-23.697
kcal/mol
LE
-1.030
kcal/mol/HA
Fit Quality
-9.09
FQ (Leeson)
HAC
23
heavy atoms
MW
347
Da
LogP
2.81
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 23.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 8
Hydrophobic 23
π–π 2
Clashes 18
Severe clashes 3
| Final rank | 59.27022752420904 | Score | -23.6974 |
|---|---|---|---|
| Inter norm | -1.10992 | Intra norm | 0.0795934 |
| Top1000 | no | Excluded | yes |
| Contacts | 15 | H-bonds | 8 |
| Artifact reason | excluded; geometry warning; 5 clashes; 3 protein clashes | ||
| Residues | A:ALA10;A:ARG29;A:GLU31;A:ILE139;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:TRP25;A:TYR34;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 | 9 | Native recall | 0.43 |
| Jaccard | 0.33 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2723 | 1.5604197035524388 | -0.913775 | -22.2171 | 1 | 17 | 17 | 0.81 | 0.00 | - | no | Open |
| 2029 | 1.7059713643461074 | -0.837053 | -23.0529 | 5 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 2735 | 2.3111223783425956 | -0.982622 | -22.4013 | 2 | 16 | 16 | 0.76 | 0.00 | - | no | Open |
| 2719 | 2.443999222667504 | -1.08329 | -28.6246 | 3 | 15 | 15 | 0.71 | 0.00 | - | no | Open |
| 2731 | 2.5119241442476508 | -0.935561 | -19.97 | 3 | 16 | 16 | 0.76 | 0.00 | - | no | Open |
| 2041 | 2.5439755131995523 | -0.740474 | -21.248 | 5 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 2711 | 2.7208662803081243 | -1.09767 | -28.3151 | 3 | 16 | 16 | 0.76 | 0.00 | - | no | Open |
| 2727 | 2.7595859848853452 | -0.974629 | -23.1355 | 3 | 15 | 15 | 0.71 | 0.00 | - | no | Open |
| 2718 | 2.8147308630186267 | -0.988936 | -21.1968 | 2 | 18 | 18 | 0.86 | 0.00 | - | no | Open |
| 2032 | 2.8224908567566755 | -0.8561 | -21.5287 | 5 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 2033 | 2.8830022927260677 | -0.693302 | -17.6633 | 3 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 2710 | 3.029289646652832 | -0.968187 | -19.9388 | 1 | 17 | 17 | 0.81 | 0.00 | - | no | Open |
| 2722 | 3.0405012201603463 | -0.899559 | -18.7293 | 2 | 16 | 16 | 0.76 | 0.00 | - | no | Open |
| 2737 | 3.0528231105701473 | -1.16313 | -27.565 | 7 | 15 | 11 | 0.52 | 0.20 | - | no | Open |
| 2036 | 3.2718526512040342 | -0.577733 | -15.9609 | 4 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 2030 | 3.455771088204806 | -0.788762 | -18.9118 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2715 | 3.4672852949471844 | -0.986468 | -22.6932 | 3 | 14 | 14 | 0.67 | 0.00 | - | no | Open |
| 2037 | 3.545850608455604 | -0.682465 | -18.9718 | 4 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 2028 | 3.6055367436199335 | -0.9424 | -21.5142 | 6 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 2039 | 3.629856557472742 | -0.699599 | -13.3474 | 3 | 7 | 0 | 0.00 | 0.00 | - | no | Open |
| 2035 | 3.6957795670297346 | -0.686793 | -14.8885 | 5 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 2027 | 4.324578345788533 | -0.718888 | -17.846 | 4 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 2714 | 3.440963953338777 | -0.944613 | -21.5359 | 3 | 18 | 18 | 0.86 | 0.00 | - | yes | Open |
| 2734 | 3.6230834723422647 | -0.966563 | -20.9662 | 1 | 17 | 17 | 0.81 | 0.00 | - | yes | Open |
| 2739 | 4.140794520963718 | -0.93285 | -22.1859 | 4 | 14 | 14 | 0.67 | 0.00 | - | yes | Open |
| 2040 | 4.198066759162342 | -0.73896 | -14.4806 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2726 | 5.244296371748054 | -1.03678 | -25.2534 | 3 | 15 | 15 | 0.71 | 0.00 | - | yes | Open |
| 2721 | 5.484065974017065 | -1.18397 | -25.2273 | 5 | 16 | 12 | 0.57 | 0.20 | - | yes | Open |
| 2736 | 5.85566946690933 | -1.20895 | -29.0923 | 5 | 17 | 13 | 0.62 | 0.20 | - | yes | Open |
| 2716 | 6.169568233495898 | -1.18321 | -26.0767 | 5 | 17 | 12 | 0.57 | 0.20 | - | yes | Open |
| 2708 | 6.353841363669128 | -1.22504 | -24.9577 | 6 | 18 | 13 | 0.62 | 0.20 | - | yes | Open |
| 2728 | 6.6765937669926085 | -1.15455 | -28.6266 | 6 | 17 | 13 | 0.62 | 0.20 | - | yes | Open |
| 2729 | 6.971296429575896 | -1.07441 | -24.8012 | 8 | 19 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2724 | 7.882734148557311 | -1.18142 | -25.8765 | 5 | 20 | 15 | 0.71 | 0.20 | - | yes | Open |
| 2712 | 7.927944404961771 | -1.17532 | -26.4727 | 6 | 18 | 13 | 0.62 | 0.20 | - | yes | Open |
| 2732 | 8.355355084833475 | -1.1045 | -24.7218 | 4 | 16 | 12 | 0.57 | 0.20 | - | yes | Open |
| 2034 | 53.10310312177632 | -0.760402 | -16.8035 | 4 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2038 | 54.8401540411849 | -0.702908 | -20.8888 | 2 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2031 | 55.13596661923141 | -0.784891 | -15.483 | 2 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2709 | 56.102615384697685 | -1.18289 | -24.5438 | 6 | 16 | 13 | 0.62 | 0.20 | - | yes | Open |
| 2720 | 56.19276090477691 | -1.10571 | -24.4697 | 6 | 17 | 13 | 0.62 | 0.20 | - | yes | Open |
| 2717 | 56.42485553884677 | -1.20664 | -21.8632 | 5 | 17 | 12 | 0.57 | 0.20 | - | yes | Open |
| 2026 | 56.54704593447909 | -0.784632 | -21.7784 | 9 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2733 | 57.03410752473975 | -1.20914 | -28.1663 | 4 | 16 | 12 | 0.57 | 0.20 | - | yes | Open |
| 2725 | 57.766481230636224 | -1.22848 | -29.8795 | 5 | 17 | 12 | 0.57 | 0.20 | - | yes | Open |
| 2730 | 57.90645406253977 | -0.982383 | -22.0458 | 5 | 12 | 9 | 0.43 | 0.20 | - | yes | Open |
| 2738 | 59.27022752420904 | -1.10992 | -23.6974 | 8 | 15 | 9 | 0.43 | 0.20 | - | yes | Current |
| 2713 | 59.317884329959696 | -1.32078 | -28.2185 | 4 | 17 | 12 | 0.57 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.697kcal/mol
Ligand efficiency (LE)
-1.0303kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.093
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
347.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.81
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
23.34kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
91.22kcal/mol
Minimised FF energy
67.88kcal/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.