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 (-0.575 kcal/mol/HA)
✓ Good fit quality (FQ -5.76)
✗ Very high strain energy (24.0 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-19.565
kcal/mol
LE
-0.575
kcal/mol/HA
Fit Quality
-5.76
FQ (Leeson)
HAC
34
heavy atoms
MW
463
Da
LogP
2.41
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 24.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 3
Clashes 10
Severe clashes 2
| Final rank | 58.18300630406827 | Score | -19.5651 |
|---|---|---|---|
| Inter norm | -0.520238 | Intra norm | -0.0552055 |
| Top1000 | no | Excluded | yes |
| Contacts | 16 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 15 clashes; 2 protein clashes | ||
| Residues | A:ARG29;A:ASN65;A:ASP22;A:GLY21;A:ILE61;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:VAL116 | ||
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 | 13 | Native recall | 0.62 |
| Jaccard | 0.54 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.20 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 728 | 4.584800586313323 | -0.345671 | -11.6469 | 1 | 7 | 0 | 0.00 | 0.00 | - | no | Open |
| 949 | 4.670471705882716 | -0.636148 | -18.3061 | 0 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 954 | 5.590158887522241 | -0.715736 | -23.3068 | 0 | 23 | 20 | 0.95 | 0.00 | - | no | Open |
| 953 | 5.789962389631202 | -0.569865 | -18.0169 | 0 | 20 | 16 | 0.76 | 0.00 | - | no | Open |
| 729 | 6.622138339694839 | -0.489553 | -14.5714 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 731 | 7.57544939701493 | -0.596992 | -15.9564 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 950 | 55.08713972525703 | -0.598654 | -16.9994 | 0 | 20 | 16 | 0.76 | 0.00 | - | no | Open |
| 952 | 55.85231361797115 | -0.598834 | -13.197 | 1 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
| 951 | 56.367009623350874 | -0.584076 | -19.9952 | 2 | 18 | 16 | 0.76 | 0.20 | - | yes | Open |
| 732 | 56.41092809740544 | -0.423775 | -12.8181 | 2 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 730 | 56.42875261013671 | -0.39468 | -11.7278 | 2 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 735 | 56.838259548043304 | -0.530962 | -16.6998 | 2 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 734 | 57.10324124790155 | -0.453897 | -15.8233 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 733 | 57.74043459730261 | -0.510058 | -16.5683 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 956 | 58.18300630406827 | -0.520238 | -19.5651 | 1 | 16 | 13 | 0.62 | 0.20 | - | yes | Current |
| 955 | 59.620188345564316 | -0.561359 | -14.8493 | 0 | 19 | 18 | 0.86 | 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
-19.565kcal/mol
Ligand efficiency (LE)
-0.5754kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.758
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
462.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.41
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
24.03kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
167.74kcal/mol
Minimised FF energy
143.71kcal/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.