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 (-0.513 kcal/mol/HA)
✓ Good fit quality (FQ -5.39)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (82.7 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-21.025
kcal/mol
LE
-0.513
kcal/mol/HA
Fit Quality
-5.39
FQ (Leeson)
HAC
41
heavy atoms
MW
594
Da
LogP
5.31
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 82.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 2
Clashes 8
Severe clashes 0
| Final rank | 9.527013969920343 | Score | -21.0252 |
|---|---|---|---|
| Inter norm | -0.534875 | Intra norm | 0.0220644 |
| Top1000 | no | Excluded | no |
| Contacts | 20 | H-bonds | 5 |
| Artifact reason | geometry warning; 19 clashes; 8 protein contact clashes; high strain Δ 74.1 | ||
| Residues | A:ARG71;A:ASN65;A:ASP22;A:GLN36;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;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 | 16 | Native recall | 0.76 |
| Jaccard | 0.64 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 3629 | 8.55378472178489 | -0.429013 | -15.8256 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 3470 | 9.090997661501621 | -0.51775 | -24.8241 | 3 | 22 | 0 | 0.00 | 0.00 | - | no | Open |
| 2947 | 9.527013969920343 | -0.534875 | -21.0252 | 5 | 20 | 16 | 0.76 | 0.20 | - | no | Current |
| 2948 | 10.531459154249703 | -0.535812 | -20.2478 | 3 | 19 | 15 | 0.71 | 0.20 | - | yes | Open |
| 3468 | 11.069343675573519 | -0.541614 | -22.1186 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3471 | 11.480528841810624 | -0.536672 | -21.8743 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3632 | 11.614992160978089 | -0.531352 | -20.3432 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2945 | 12.137713196720746 | -0.504208 | -16.8537 | 4 | 19 | 15 | 0.71 | 0.20 | - | yes | Open |
| 2946 | 12.14306641781813 | -0.648148 | -20.6373 | 4 | 18 | 14 | 0.67 | 0.00 | - | yes | Open |
| 3469 | 12.288921221280622 | -0.642522 | -21.6137 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3631 | 12.375223050763854 | -0.619171 | -27.0048 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3630 | 14.853379403572742 | -0.487577 | -19.2322 | 4 | 12 | 0 | 0.00 | 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
-21.025kcal/mol
Ligand efficiency (LE)
-0.5128kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.388
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
41HA
Physicochemical properties
Molecular weight
593.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.31
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
82.67kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
146.87kcal/mol
Minimised FF energy
64.20kcal/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.