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 (-1.121 kcal/mol/HA)
✓ Good fit quality (FQ -10.33)
✓ Strong H-bond network (7 bonds)
✗ Very high strain energy (22.2 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-29.143
kcal/mol
LE
-1.121
kcal/mol/HA
Fit Quality
-10.33
FQ (Leeson)
HAC
26
heavy atoms
MW
396
Da
LogP
2.16
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 22.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 7
Hydrophobic 24
π–π 2
Clashes 9
Severe clashes 0
| Final rank | 4.4846661669201096 | Score | -29.1433 |
|---|---|---|---|
| Inter norm | -1.15783 | Intra norm | 0.0369299 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 7 |
| Artifact reason | geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 25.6 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:GLU31;A:GLY117;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 | 12 | Native recall | 0.57 |
| Jaccard | 0.48 | RMSD | - |
| H-bond strict | 3 | Strict recall | 0.60 |
| H-bond same residue+role | 4 | Role recall | 0.80 |
| H-bond same residue | 4 | Residue recall | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2246 | 4.048284375854253 | -1.04872 | -26.7171 | 9 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2243 | 4.288052778846944 | -1.25519 | -32.5296 | 10 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 3022 | 4.411928249062233 | -0.761361 | -19.7417 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2169 | 4.442783755514541 | -1.24065 | -32.9492 | 6 | 14 | 10 | 0.48 | 0.20 | - | no | Open |
| 2164 | 4.4846661669201096 | -1.15783 | -29.1433 | 7 | 16 | 12 | 0.57 | 0.80 | - | no | Current |
| 2896 | 4.897195432959876 | -0.789524 | -20.5084 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2244 | 5.120049347332111 | -1.13034 | -27.6215 | 7 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2898 | 5.567628012450031 | -1.02037 | -26.076 | 10 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1461 | 5.863654542825484 | -0.872696 | -21.5239 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1128 | 6.100469721375786 | -0.800187 | -20.4352 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1464 | 6.539291133162575 | -0.870731 | -22.5441 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1458 | 5.745729076697848 | -0.801159 | -21.4331 | 2 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2166 | 5.848429616560858 | -0.893291 | -18.6428 | 4 | 16 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1459 | 5.9583376681157905 | -0.873591 | -23.2439 | 4 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1131 | 5.991267438796109 | -0.874346 | -22.6627 | 2 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2900 | 6.090771536952399 | -1.01413 | -25.7765 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1127 | 6.110039055256233 | -0.98969 | -26.0458 | 5 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2899 | 6.4583617072633634 | -0.946639 | -25.5693 | 10 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2897 | 6.567787229344296 | -0.913988 | -24.7978 | 10 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1130 | 6.5949362923053165 | -0.998085 | -25.5439 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1462 | 7.374974849858531 | -0.87158 | -21.8899 | 4 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2168 | 7.532207452291618 | -0.875071 | -26.4129 | 1 | 16 | 16 | 0.76 | 0.20 | - | yes | Open |
| 2167 | 7.666458623302066 | -1.11884 | -28.4951 | 8 | 16 | 12 | 0.57 | 0.80 | - | yes | Open |
| 1460 | 8.250298486736646 | -0.810949 | -21.845 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1129 | 8.254242531058082 | -0.930814 | -19.3027 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3019 | 8.25900240591614 | -0.86464 | -22.829 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1463 | 8.30609404017182 | -0.871073 | -22.9384 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3021 | 8.349033091817553 | -0.699228 | -18.428 | 4 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1132 | 8.411366486225013 | -0.892958 | -25.4658 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2247 | 8.45954992657555 | -0.991147 | -25.6155 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2165 | 8.696303748043917 | -1.1187 | -31.7533 | 7 | 16 | 13 | 0.62 | 0.80 | - | yes | Open |
| 3020 | 9.005529018556219 | -0.872118 | -21.6077 | 9 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2245 | 11.062695961720653 | -0.982108 | -24.8924 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2241 | 11.877691447868813 | -0.88272 | -22.3576 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2242 | 13.066560835282246 | -0.935063 | -24.6437 | 9 | 10 | 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
-29.143kcal/mol
Ligand efficiency (LE)
-1.1209kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.327
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
395.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.16
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
22.20kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-7.38kcal/mol
Minimised FF energy
-29.57kcal/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.