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 (-1.036 kcal/mol/HA)
✓ Good fit quality (FQ -9.78)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (20.8 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-28.994
kcal/mol
LE
-1.036
kcal/mol/HA
Fit Quality
-9.78
FQ (Leeson)
HAC
28
heavy atoms
MW
400
Da
LogP
1.38
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 20.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 1
Clashes 8
Severe clashes 0
| Final rank | 5.646509219558573 | Score | -28.9942 |
|---|---|---|---|
| Inter norm | -1.03621 | Intra norm | 0.000707604 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 5 |
| Artifact reason | geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 35.6 | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;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 | 0.81 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2313 | 4.97220568149391 | -0.636268 | -17.5554 | 5 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1878 | 5.1803742720404475 | -0.781433 | -20.3055 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1879 | 5.312604225802515 | -0.820509 | -18.5864 | 7 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2925 | 5.501092049699584 | -1.02456 | -27.7547 | 5 | 20 | 16 | 0.76 | 0.40 | - | no | Open |
| 2923 | 5.646509219558573 | -1.03621 | -28.9942 | 5 | 17 | 17 | 0.81 | 0.20 | - | no | Current |
| 1443 | 8.419947222359397 | -0.81083 | -20.7002 | 3 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2922 | 5.035552696579828 | -0.926985 | -24.9657 | 5 | 18 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2311 | 5.428956369169271 | -0.740682 | -21.2369 | 6 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2314 | 6.2676397305657465 | -0.634535 | -15.9467 | 6 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2924 | 8.393879424450802 | -0.812522 | -20.3987 | 3 | 15 | 12 | 0.57 | 0.00 | - | yes | Open |
| 2926 | 8.40889739293518 | -0.783477 | -21.5392 | 5 | 17 | 14 | 0.67 | 0.40 | - | yes | Open |
| 1444 | 10.264802048110115 | -0.740623 | -19.72 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2312 | 10.684585092803626 | -0.721812 | -21.2146 | 5 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2921 | 13.413584447713852 | -0.951393 | -26.9425 | 6 | 18 | 14 | 0.67 | 0.40 | - | yes | Open |
| 1446 | 13.722769972353579 | -0.916212 | -22.9905 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1445 | 16.267277146072402 | -0.739304 | -14.8298 | 5 | 18 | 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
-28.994kcal/mol
Ligand efficiency (LE)
-1.0355kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.776
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
400.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.38
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
20.77kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
9.22kcal/mol
Minimised FF energy
-11.55kcal/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.