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 (-0.585 kcal/mol/HA)
✓ Good fit quality (FQ -5.99)
✗ Very high strain energy (34.6 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-21.631
kcal/mol
LE
-0.585
kcal/mol/HA
Fit Quality
-5.99
FQ (Leeson)
HAC
37
heavy atoms
MW
504
Da
LogP
1.92
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 34.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 3
Clashes 14
Severe clashes 0
| Final rank | 57.28631783378396 | Score | -21.6315 |
|---|---|---|---|
| Inter norm | -0.626714 | Intra norm | 0.0420787 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 1 |
| Artifact reason | geometry warning; 18 clashes; 14 protein contact clashes | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;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 | 0.77 | 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
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1130 | 5.350282375131415 | -0.484876 | -18.782 | 1 | 12 | 8 | 0.38 | 0.00 | - | no | Open |
| 1136 | 5.798325474637988 | -0.69076 | -12.6968 | 1 | 19 | 15 | 0.71 | 0.00 | - | no | Open |
| 1133 | 6.9440572989411 | -0.498665 | -19.1288 | 0 | 16 | 13 | 0.62 | 0.00 | - | no | Open |
| 1127 | 7.594963922498867 | -0.687876 | -19.8696 | 1 | 20 | 16 | 0.76 | 0.00 | - | no | Open |
| 1128 | 7.652191147457549 | -0.625083 | -12.2924 | 1 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 1124 | 8.319623076720871 | -0.546925 | -15.1037 | 1 | 17 | 14 | 0.67 | 0.20 | - | no | Open |
| 1125 | 57.28631783378396 | -0.626714 | -21.6315 | 1 | 18 | 17 | 0.81 | 0.00 | - | no | Current |
| 1135 | 55.980504061830814 | -0.669617 | -21.0133 | 1 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1132 | 57.325709714499105 | -0.526289 | -7.73954 | 1 | 17 | 13 | 0.62 | 0.20 | - | yes | Open |
| 1131 | 57.53280158634272 | -0.688012 | -25.4601 | 2 | 19 | 17 | 0.81 | 0.20 | - | yes | Open |
| 1126 | 57.58534499512584 | -0.602791 | -20.0827 | 0 | 21 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1129 | 57.82708715996703 | -0.534598 | -20.1934 | 0 | 18 | 14 | 0.67 | 0.00 | - | yes | Open |
| 1134 | 57.918408304364895 | -0.664228 | -9.55465 | 1 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1123 | 58.46090815102374 | -0.577802 | -16.9252 | 2 | 17 | 12 | 0.57 | 0.00 | - | yes | Open |
| 1122 | 58.60475235357889 | -0.508934 | -18.411 | 1 | 15 | 11 | 0.52 | 0.20 | - | yes | Open |
| 1121 | 63.240296167930175 | -0.566142 | -18.9482 | 1 | 20 | 17 | 0.81 | 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
-21.631kcal/mol
Ligand efficiency (LE)
-0.5846kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.985
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
37HA
Physicochemical properties
Molecular weight
503.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.92
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
34.58kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
222.86kcal/mol
Minimised FF energy
188.29kcal/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.