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 (-0.870 kcal/mol/HA)
✓ Good fit quality (FQ -7.91)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (25.8 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-21.745
kcal/mol
LE
-0.870
kcal/mol/HA
Fit Quality
-7.91
FQ (Leeson)
HAC
25
heavy atoms
MW
381
Da
LogP
2.01
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 25.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 3
Clashes 9
Severe clashes 0
| Final rank | 4.62693085064097 | Score | -21.7452 |
|---|---|---|---|
| Inter norm | -0.898117 | Intra norm | 0.0283078 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 5 |
| Artifact reason | geometry warning; 7 clashes; 9 protein contact clashes; high strain Δ 29.7 | ||
| Residues | A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;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 | 16 | Native recall | 0.76 |
| Jaccard | 0.70 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1117 | 3.3702311544484362 | -0.853724 | -20.2314 | 2 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 903 | 3.3726485773924137 | -1.23379 | -30.6567 | 10 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2883 | 4.026704927086845 | -1.16596 | -29.4186 | 9 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 881 | 4.211195926420278 | -0.951549 | -25.0395 | 4 | 17 | 15 | 0.71 | 0.50 | - | no | Open |
| 2161 | 4.231891172042072 | -1.17306 | -27.1355 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 3012 | 4.405125821876583 | -0.848591 | -22.1068 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2884 | 4.492630675127957 | -1.03088 | -25.3866 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 882 | 4.62693085064097 | -0.898117 | -21.7452 | 5 | 18 | 16 | 0.76 | 0.50 | - | no | Current |
| 2885 | 4.642827326063373 | -0.995316 | -19.9461 | 9 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1656 | 4.6446949425473605 | -0.859185 | -22.1976 | 9 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2886 | 4.730779982672475 | -1.06824 | -27.4413 | 10 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1116 | 4.882316950713072 | -1.00269 | -25.9837 | 6 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1115 | 5.036464108499313 | -1.00226 | -25.5491 | 5 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 880 | 5.076671381962273 | -0.928855 | -23.6083 | 5 | 17 | 15 | 0.71 | 0.75 | - | no | Open |
| 3013 | 5.35830934400601 | -0.940735 | -21.0428 | 11 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1118 | 5.507283775053289 | -1.13363 | -28.9578 | 5 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 2158 | 5.386101872104279 | -1.22019 | -28.4754 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2887 | 5.410782838112722 | -0.961265 | -23.0875 | 10 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2159 | 5.424762230471361 | -1.15905 | -29.2999 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2888 | 6.604116554815697 | -0.886977 | -16.7437 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1119 | 6.87007646767693 | -0.980293 | -23.2921 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2160 | 7.805621151786845 | -1.01888 | -23.8769 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3014 | 8.33387522476254 | -0.884074 | -20.3689 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3011 | 8.573408731364562 | -0.889141 | -21.6508 | 9 | 15 | 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
-21.745kcal/mol
Ligand efficiency (LE)
-0.8698kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.907
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
381.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.01
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
25.75kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
12.41kcal/mol
Minimised FF energy
-13.35kcal/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.