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.
✓ Good LE (-0.367 kcal/mol/HA)
✓ Good fit quality (FQ -4.07)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (51.9 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-19.104
kcal/mol
LE
-0.367
kcal/mol/HA
Fit Quality
-4.07
FQ (Leeson)
HAC
52
heavy atoms
MW
737
Da
LogP
-0.86
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 51.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 1
Clashes 8
Severe clashes 2
| Final rank | 13.093649115005693 | Score | -19.104 |
|---|---|---|---|
| Inter norm | -0.419965 | Intra norm | 0.0525215 |
| Top1000 | no | Excluded | yes |
| Contacts | 19 | H-bonds | 5 |
| Artifact reason | excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 78.0 | ||
| Residues | A:ARG29;A:ASN65;A:ASP22;A:GLU31;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 | ||
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 | 15 | Native recall | 0.71 |
| Jaccard | 0.60 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.20 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 381 | 10.373499739274774 | -0.385665 | -18.848 | 6 | 20 | 17 | 0.81 | 0.80 | - | no | Open |
| 385 | 11.983850414986405 | -0.353816 | -15.8876 | 6 | 17 | 13 | 0.62 | 0.20 | - | yes | Open |
| 382 | 13.093649115005693 | -0.419965 | -19.104 | 5 | 19 | 15 | 0.71 | 0.40 | - | yes | Current |
| 387 | 59.345346051523876 | -0.497227 | -9.64966 | 5 | 20 | 17 | 0.81 | 0.60 | - | yes | Open |
| 379 | 59.379527286450575 | -0.475393 | -15.0949 | 5 | 21 | 15 | 0.71 | 0.20 | - | yes | Open |
| 384 | 59.49001355012986 | -0.432556 | -15.2608 | 8 | 17 | 13 | 0.62 | 0.00 | - | yes | Open |
| 380 | 59.49075806035832 | -0.373854 | -5.47768 | 2 | 19 | 14 | 0.67 | 0.20 | - | yes | Open |
| 383 | 59.54674921664915 | -0.48123 | -9.05507 | 9 | 20 | 17 | 0.81 | 0.80 | - | yes | Open |
| 386 | 59.98347504726175 | -0.413172 | -7.4053 | 4 | 16 | 12 | 0.57 | 0.00 | - | yes | Open |
| 389 | 62.42813676895114 | -0.4332 | -2.54394 | 5 | 23 | 19 | 0.90 | 0.40 | - | yes | Open |
| 390 | 63.543063595624176 | -0.360442 | -0.568547 | 3 | 16 | 13 | 0.62 | 0.20 | - | yes | Open |
| 378 | 63.630196745953086 | -0.477671 | -22.5646 | 12 | 23 | 19 | 0.90 | 0.60 | - | yes | Open |
| 388 | 70.62242913881107 | -0.411984 | 1.01744 | 8 | 21 | 16 | 0.76 | 0.60 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-19.104kcal/mol
Ligand efficiency (LE)
-0.3674kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.070
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
52HA
Physicochemical properties
Molecular weight
736.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.86
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
51.94kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
135.76kcal/mol
Minimised FF energy
83.82kcal/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.