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 (-0.598 kcal/mol/HA)
✓ Good fit quality (FQ -6.03)
✗ Very high strain energy (34.1 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-20.927
kcal/mol
LE
-0.598
kcal/mol/HA
Fit Quality
-6.03
FQ (Leeson)
HAC
35
heavy atoms
MW
474
Da
LogP
3.30
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 34.1 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 1
Clashes 7
Severe clashes 0
| Final rank | 6.1431055807994 | Score | -20.9273 |
|---|---|---|---|
| Inter norm | -0.691975 | Intra norm | 0.0940512 |
| Top1000 | no | Excluded | no |
| Contacts | 21 | H-bonds | 1 |
| Artifact reason | geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 32.7 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;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 | 18 | Native recall | 0.86 |
| Jaccard | 0.75 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1583 | 4.652480142364218 | -0.723879 | -22.2202 | 1 | 20 | 17 | 0.81 | 0.00 | - | no | Open |
| 1600 | 5.064609011858711 | -0.527316 | -18.2132 | 0 | 16 | 16 | 0.76 | 0.00 | - | no | Open |
| 1591 | 5.326268295171632 | -0.69471 | -17.1452 | 1 | 20 | 16 | 0.76 | 0.00 | - | no | Open |
| 1582 | 5.901968550677726 | -0.592125 | -19.9422 | 1 | 18 | 15 | 0.71 | 0.00 | - | no | Open |
| 1597 | 6.1431055807994 | -0.691975 | -20.9273 | 1 | 21 | 18 | 0.86 | 0.00 | - | no | Current |
| 1599 | 6.148446645109151 | -0.696639 | -17.4995 | 0 | 18 | 15 | 0.71 | 0.00 | - | no | Open |
| 1598 | 55.954968420888505 | -0.586578 | -17.594 | 1 | 18 | 18 | 0.86 | 0.20 | - | no | Open |
| 1581 | 5.911073294788759 | -0.64724 | -22.1111 | 0 | 18 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1587 | 5.992402294649293 | -0.658839 | -21.4244 | 0 | 17 | 14 | 0.67 | 0.00 | - | yes | Open |
| 1585 | 6.716726397097062 | -0.635034 | -20.384 | 0 | 21 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1593 | 54.526665248066024 | -0.623278 | -20.0519 | 0 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1584 | 55.665853419372574 | -0.552531 | -16.3305 | 0 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1589 | 55.835102854407786 | -0.683426 | -20.0466 | 1 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1588 | 56.268312996893876 | -0.711066 | -20.4375 | 2 | 21 | 17 | 0.81 | 0.20 | - | yes | Open |
| 1592 | 56.3234929371404 | -0.539517 | -17.2413 | 0 | 18 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1586 | 56.78329967282672 | -0.588592 | -17.8147 | 0 | 17 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1595 | 56.801289435087874 | -0.576772 | -15.758 | 0 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1596 | 57.42341609519612 | -0.606474 | -18.2992 | 0 | 18 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1590 | 58.292097652642994 | -0.64229 | -15.9353 | 1 | 20 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1594 | 58.35043603558334 | -0.607904 | -14.9576 | 0 | 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
-20.927kcal/mol
Ligand efficiency (LE)
-0.5979kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.031
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
473.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.30
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
34.06kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
153.88kcal/mol
Minimised FF energy
119.83kcal/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.