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 (-0.627 kcal/mol/HA)
✓ Good fit quality (FQ -6.05)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (64.3 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-18.807
kcal/mol
LE
-0.627
kcal/mol/HA
Fit Quality
-6.05
FQ (Leeson)
HAC
30
heavy atoms
MW
449
Da
LogP
2.29
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 64.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 24
π–π 4
Clashes 20
Severe clashes 6
| Final rank | 18.896528610652158 | Score | -18.8069 |
|---|---|---|---|
| Inter norm | -0.623324 | Intra norm | -0.00357145 |
| Top1000 | no | Excluded | yes |
| Contacts | 18 | H-bonds | 4 |
| Artifact reason | excluded; geometry warning; 14 clashes; 6 protein clashes; high strain Δ 71.1 | ||
| Residues | A:ALA34;A:ARG59;A:ASP54;A:GLN56;A:GLU50;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR86;A:TYR166;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 | 15 | Native recall | 0.71 |
| Jaccard | 0.62 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.20 |
| H-bond same residue+role | 1 | Role recall | 0.25 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 963 | 5.806087183887655 | -1.13622 | -30.3874 | 8 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2216 | 6.766299943630422 | -0.843984 | -27.5078 | 6 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 976 | 8.2461418839704 | -0.780105 | -22.088 | 3 | 18 | 15 | 0.71 | 0.25 | - | no | Open |
| 975 | 8.502020153798755 | -0.777878 | -22.9572 | 4 | 18 | 15 | 0.71 | 0.50 | - | no | Open |
| 2305 | 9.163447690934749 | -0.885682 | -27.6876 | 4 | 18 | 1 | 0.05 | 0.00 | - | no | Open |
| 2217 | 8.534358284311434 | -0.735563 | -20.7033 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2304 | 9.951702061617464 | -0.790148 | -26.9345 | 2 | 17 | 1 | 0.05 | 0.00 | - | yes | Open |
| 2303 | 11.200420900316685 | -0.919501 | -27.1237 | 4 | 18 | 1 | 0.05 | 0.00 | - | yes | Open |
| 962 | 12.10447535989784 | -1.022 | -26.3377 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2306 | 12.463776176085847 | -0.825808 | -22.8459 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 972 | 15.73848831987706 | -0.623792 | -20.0817 | 3 | 18 | 14 | 0.67 | 0.00 | - | yes | Open |
| 974 | 16.10560420492752 | -0.871094 | -20.4231 | 9 | 21 | 19 | 0.90 | 0.50 | - | yes | Open |
| 971 | 16.26580527351604 | -0.839677 | -19.7185 | 8 | 21 | 19 | 0.90 | 0.50 | - | yes | Open |
| 973 | 18.896528610652158 | -0.623324 | -18.8069 | 4 | 18 | 15 | 0.71 | 0.25 | - | yes | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-18.807kcal/mol
Ligand efficiency (LE)
-0.6269kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.047
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
448.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.29
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
64.28kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
44.45kcal/mol
Minimised FF energy
-19.83kcal/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.