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 (-1.022 kcal/mol/HA)
✓ Good fit quality (FQ -8.38)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (25.1 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-19.414
kcal/mol
LE
-1.022
kcal/mol/HA
Fit Quality
-8.38
FQ (Leeson)
HAC
19
heavy atoms
MW
281
Da
LogP
-0.26
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 25.1 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 19
π–π 1
Clashes 6
Severe clashes 0
| Final rank | 3.0735465059184444 | Score | -19.4137 |
|---|---|---|---|
| Inter norm | -1.1351 | Intra norm | 0.113324 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 4 |
| Artifact reason | geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 23.3 | ||
| Residues | A:ALA34;A:ARG183;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:THR86;A:TYR57;A:VAL32;A:VAL33 | ||
Protein summary
223 residues
| Protein target | T06 | Atoms | 3452 |
|---|---|---|---|
| Residues | 223 | Chains | 1 |
| Residue summary | ARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 8RHT | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 6 |
| IFP residues | A:ALA34; A:ASP54; A:HIS182; A:ILE160; A:ILE47; A:LEU90; A:LEU97; A:MET55; A:NDP301; A:PHE233; A:PHE58; A:PHE94; A:PRO91; A:SER89; A:THR184; A:THR86; A:TRP49; A:TYR166; A:TYR57; A:VAL32; A:VAL33 | ||
| Current overlap | 17 | Native recall | 0.81 |
| Jaccard | 0.77 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.40 |
| H-bond same residue+role | 2 | Role recall | 0.50 |
| H-bond same residue | 2 | Residue recall | 0.50 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 780 | 1.6672655543640795 | -1.23998 | -23.1456 | 5 | 17 | 16 | 0.76 | 0.50 | - | no | Open |
| 777 | 1.6965708734412432 | -1.23517 | -21.7515 | 6 | 16 | 16 | 0.76 | 0.50 | - | no | Open |
| 781 | 1.8906928894464419 | -1.09197 | -19.9071 | 5 | 15 | 15 | 0.71 | 0.50 | - | no | Open |
| 776 | 2.304870881100076 | -1.11334 | -19.2047 | 4 | 18 | 17 | 0.81 | 0.50 | - | no | Open |
| 779 | 2.471477842586724 | -1.3133 | -22.9835 | 5 | 17 | 16 | 0.76 | 0.50 | - | no | Open |
| 2213 | 2.6935284218398845 | -1.52753 | -26.5605 | 10 | 15 | 1 | 0.05 | 0.00 | - | no | Open |
| 2977 | 2.999848821334472 | -1.28108 | -23.2122 | 8 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2842 | 3.044306220626016 | -1.28783 | -23.0227 | 9 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 778 | 3.0735465059184444 | -1.1351 | -19.4137 | 4 | 18 | 17 | 0.81 | 0.50 | - | no | Current |
| 1228 | 3.4660925655787094 | -1.15702 | -21.0454 | 9 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 2843 | 4.102774056838751 | -1.06239 | -19.3621 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2212 | 4.536271520260471 | -1.39851 | -25.3729 | 8 | 14 | 1 | 0.05 | 0.00 | - | yes | Open |
| 1229 | 5.349675367715604 | -1.16101 | -21.6592 | 8 | 10 | 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
-19.414kcal/mol
Ligand efficiency (LE)
-1.0218kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.375
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
281.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.26
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
25.13kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
6.99kcal/mol
Minimised FF energy
-18.14kcal/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.