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 (-0.663 kcal/mol/HA)
✓ Good fit quality (FQ -6.46)
✗ Very high strain energy (25.9 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-20.566
kcal/mol
LE
-0.663
kcal/mol/HA
Fit Quality
-6.46
FQ (Leeson)
HAC
31
heavy atoms
MW
495
Da
LogP
5.32
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 25.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 2
Clashes 7
Severe clashes 0
| Final rank | 3.8928182569965712 | Score | -20.5662 |
|---|---|---|---|
| Inter norm | -0.743345 | Intra norm | 0.0799196 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 1 |
| Artifact reason | geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 25.9 | ||
| Residues | A:ALA10;A:ARG29;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;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 | 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 | 0.20 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2426 | 2.7261029156740175 | -0.533805 | -16.8423 | 6 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 3055 | 2.9997754398486007 | -0.686349 | -21.282 | 1 | 16 | 13 | 0.62 | 0.20 | - | no | Open |
| 3058 | 3.511336832976115 | -0.908399 | -27.0668 | 2 | 20 | 17 | 0.81 | 0.20 | - | no | Open |
| 2432 | 3.6124300690328397 | -0.542507 | -14.2671 | 2 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 3056 | 3.6876178425597073 | -0.831944 | -25.4166 | 1 | 17 | 14 | 0.67 | 0.20 | - | no | Open |
| 3062 | 3.794839709724716 | -0.883359 | -25.5435 | 1 | 18 | 15 | 0.71 | 0.20 | - | no | Open |
| 3061 | 3.8928182569965712 | -0.743345 | -20.5662 | 1 | 18 | 15 | 0.71 | 0.20 | - | no | Current |
| 2313 | 4.237071721794485 | -0.759247 | -19.4822 | 2 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 2317 | 4.27753246096769 | -0.7563 | -21.5861 | 1 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 2318 | 4.320292959294265 | -0.799793 | -26.3805 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2029 | 4.391907969179632 | -0.916555 | -22.7043 | 3 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2128 | 4.700501950086269 | -0.792111 | -22.8122 | 2 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 2430 | 4.763644854109855 | -0.586809 | -15.7437 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2125 | 4.993880594577313 | -0.741152 | -24.6266 | 5 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2315 | 5.804366733462694 | -0.755798 | -20.0816 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2428 | 6.641662373569989 | -0.624762 | -13.0823 | 4 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 2030 | 6.799910091266971 | -0.978609 | -30.3521 | 2 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 3057 | 55.39003872560602 | -0.809228 | -19.4952 | 2 | 19 | 16 | 0.76 | 0.20 | - | no | Open |
| 2431 | 5.642813709930475 | -0.709332 | -18.7402 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2129 | 5.682606166954294 | -0.575417 | -21.0378 | 2 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2032 | 5.723423379264525 | -0.885695 | -22.2713 | 11 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2429 | 6.364891030625636 | -0.553193 | -13.3584 | 6 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2124 | 6.369913122890165 | -0.837222 | -21.7569 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2130 | 6.47226611069008 | -0.738364 | -21.6262 | 1 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2320 | 6.864767688757388 | -0.703416 | -17.1927 | 1 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3060 | 7.398058598033864 | -0.798277 | -27.6034 | 4 | 16 | 13 | 0.62 | 0.20 | - | yes | Open |
| 2126 | 7.748204502403591 | -0.797761 | -22.2266 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2316 | 10.662120938717456 | -0.804331 | -18.9236 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2433 | 55.27433010512142 | -0.605799 | -14.0767 | 2 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2319 | 55.57533140964029 | -0.718007 | -21.4057 | 4 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2131 | 56.02363963092966 | -0.683219 | -16.3944 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2427 | 56.12832190028603 | -0.698137 | -22.8207 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2127 | 57.01772895066292 | -0.694012 | -19.1178 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3059 | 57.88032825578965 | -0.777331 | -17.9977 | 2 | 19 | 16 | 0.76 | 0.20 | - | yes | Open |
| 2031 | 59.007417817884296 | -0.991783 | -28.536 | 5 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2314 | 60.43643400791814 | -0.723217 | -18.9853 | 3 | 13 | 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
-20.566kcal/mol
Ligand efficiency (LE)
-0.6634kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.463
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
495.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.32
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
25.94kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
76.50kcal/mol
Minimised FF energy
50.56kcal/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.