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.
✓ Good LE (-0.311 kcal/mol/HA)
✓ Good fit quality (FQ -3.09)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (49.3 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-10.266
kcal/mol
LE
-0.311
kcal/mol/HA
Fit Quality
-3.09
FQ (Leeson)
HAC
33
heavy atoms
MW
514
Da
LogP
1.99
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: good
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 49.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 24
π–π 3
Clashes 18
Severe clashes 0
| Final rank | 8.725839664270145 | Score | -10.2658 |
|---|---|---|---|
| Inter norm | -0.655652 | Intra norm | 0.344568 |
| Top1000 | no | Excluded | no |
| Contacts | 20 | H-bonds | 4 |
| Artifact reason | geometry warning; 6 clashes; 18 protein contact clashes; high strain Δ 54.6 | ||
| Residues | A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:THR86;A:TRP49;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 | 0.71 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1036 | 6.008492604135654 | -0.689657 | -22.4666 | 3 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1101 | 8.671590013830262 | -0.653324 | -16.1468 | 4 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 1097 | 8.725839664270145 | -0.655652 | -10.2658 | 4 | 20 | 17 | 0.81 | 0.00 | - | no | Current |
| 1095 | 9.816267078289217 | -0.734099 | -26.2539 | 4 | 21 | 18 | 0.86 | 0.00 | - | no | Open |
| 1096 | 10.475026578885238 | -0.583796 | -7.21926 | 3 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 1035 | 6.437127888224715 | -0.509083 | -23.3329 | 1 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1033 | 9.155844360561428 | -0.733808 | -21.4 | 2 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1034 | 10.049055865096301 | -0.598121 | -20.1708 | 2 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1099 | 12.489400922625364 | -0.678715 | -20.9056 | 2 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1098 | 14.304154373512848 | -0.640455 | -11.1972 | 2 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1094 | 14.460986679550924 | -0.541882 | -9.34721 | 1 | 21 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1100 | 24.229345442255408 | -0.545926 | -7.33608 | 6 | 20 | 13 | 0.62 | 0.25 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-10.266kcal/mol
Ligand efficiency (LE)
-0.3111kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-3.087
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
513.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.99
Lipinski: ≤ 5
Rotatable bonds
10
Conformational strain (MMFF94s)
Strain energy (ΔE)
49.29kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
109.66kcal/mol
Minimised FF energy
60.37kcal/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.