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 (-0.911 kcal/mol/HA)
✓ Good fit quality (FQ -8.60)
✓ Strong H-bond network (8 bonds)
✗ Very high strain energy (65.7 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-25.504
kcal/mol
LE
-0.911
kcal/mol/HA
Fit Quality
-8.60
FQ (Leeson)
HAC
28
heavy atoms
MW
395
Da
LogP
0.29
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 65.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 8
Hydrophobic 14
π–π 0
Clashes 14
Severe clashes 3
| Final rank | 58.98875544288072 | Score | -25.5038 |
|---|---|---|---|
| Inter norm | -0.770785 | Intra norm | -0.140065 |
| Top1000 | no | Excluded | yes |
| Contacts | 16 | H-bonds | 8 |
| Artifact reason | excluded; geometry warning; 8 clashes; 3 protein clashes | ||
| Residues | A:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:TRP25;A:TYR122;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 | 14 | Native recall | 0.67 |
| Jaccard | 0.61 | 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
No π–π interactions detected for this pose.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2053 | 6.775682836608853 | -0.817874 | -23.4301 | 4 | 18 | 18 | 0.86 | 0.20 | - | no | Open |
| 2056 | 6.784498364483744 | -0.668551 | -19.9833 | 4 | 17 | 17 | 0.81 | 0.40 | - | no | Open |
| 2052 | 7.455665398918785 | -0.921239 | -20.569 | 5 | 17 | 16 | 0.76 | 0.20 | - | no | Open |
| 2057 | 54.192946368836665 | -0.945656 | -26.3175 | 9 | 16 | 15 | 0.71 | 0.20 | - | no | Open |
| 2060 | 55.17367878954715 | -0.688407 | -23.5165 | 5 | 15 | 14 | 0.67 | 0.00 | - | no | Open |
| 2059 | 54.891278662316054 | -0.786988 | -26.3009 | 6 | 17 | 14 | 0.67 | 0.00 | - | yes | Open |
| 2067 | 55.118421407987725 | -0.697045 | -19.0031 | 4 | 18 | 16 | 0.76 | 0.00 | - | yes | Open |
| 2065 | 55.148856292380344 | -0.882472 | -30.364 | 6 | 15 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2055 | 55.313370485494715 | -0.775808 | -24.2641 | 7 | 17 | 15 | 0.71 | 0.00 | - | yes | Open |
| 2066 | 55.67187341924019 | -0.776165 | -24.8115 | 7 | 16 | 14 | 0.67 | 0.00 | - | yes | Open |
| 2061 | 55.82549725615874 | -0.940426 | -23.8181 | 6 | 17 | 15 | 0.71 | 0.20 | - | yes | Open |
| 2062 | 56.26898504391203 | -0.778046 | -15.4473 | 5 | 15 | 15 | 0.71 | 0.20 | - | yes | Open |
| 2063 | 57.323825145137896 | -0.820341 | -26.3016 | 5 | 15 | 15 | 0.71 | 0.40 | - | yes | Open |
| 2054 | 57.392083810179614 | -0.707046 | -21.5739 | 5 | 16 | 14 | 0.67 | 0.00 | - | yes | Open |
| 2058 | 57.771820404562234 | -0.923511 | -22.9205 | 9 | 17 | 15 | 0.71 | 0.20 | - | yes | Open |
| 2064 | 58.98875544288072 | -0.770785 | -25.5038 | 8 | 16 | 14 | 0.67 | 0.00 | - | yes | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-25.504kcal/mol
Ligand efficiency (LE)
-0.9108kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.599
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
395.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.29
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
65.68kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
87.33kcal/mol
Minimised FF energy
21.64kcal/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.