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 (-1.085 kcal/mol/HA)
✓ Good fit quality (FQ -9.87)
✓ Strong H-bond network (6 bonds)
✗ Very high strain energy (37.9 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-27.136
kcal/mol
LE
-1.085
kcal/mol/HA
Fit Quality
-9.87
FQ (Leeson)
HAC
25
heavy atoms
MW
381
Da
LogP
1.77
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 37.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 24
π–π 1
Clashes 7
Severe clashes 0
| Final rank | 4.231891172042072 | Score | -27.1355 |
|---|---|---|---|
| Inter norm | -1.17306 | Intra norm | 0.0876354 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 6 |
| Artifact reason | geometry warning; 8 clashes; 7 protein contact clashes; high strain Δ 33.3 | ||
| Residues | A:ALA10;A:ARG29;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;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 | 10 | Native recall | 0.48 |
| Jaccard | 0.40 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 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 | 0 | 0.00 | 0.00 | - | no | Open |
| 2161 | 4.231891172042072 | -1.17306 | -27.1355 | 6 | 14 | 10 | 0.48 | 0.20 | - | no | Current |
| 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 | 0 | 0.00 | 0.00 | - | no | Open |
| 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 | 0 | 0.00 | 0.00 | - | 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 | 11 | 0.52 | 0.40 | - | 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 | 11 | 0.52 | 0.80 | - | 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 | 11 | 0.52 | 0.40 | - | 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
-27.136kcal/mol
Ligand efficiency (LE)
-1.0854kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.867
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
381.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.77
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
37.88kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
2.53kcal/mol
Minimised FF energy
-35.36kcal/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.