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 (-0.652 kcal/mol/HA)
✓ Good fit quality (FQ -6.35)
✓ Strong H-bond network (7 bonds)
✗ Very high strain energy (35.5 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-20.218
kcal/mol
LE
-0.652
kcal/mol/HA
Fit Quality
-6.35
FQ (Leeson)
HAC
31
heavy atoms
MW
419
Da
LogP
2.73
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 35.5 kcal/mol
Interaction summary
Collapsible panels
H-bonds 7
Hydrophobic 24
π–π 3
Clashes 8
Severe clashes 0
| Final rank | 6.407277374141122 | Score | -20.2182 |
|---|---|---|---|
| Inter norm | -0.74922 | Intra norm | 0.0970199 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 7 |
| Artifact reason | geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 42.1 | ||
| Residues | A:ARG29;A:ASN65;A:GLN36;A:ILE61;A:ILE8;A:LEU28;A:LEU68;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 | 14 | Native recall | 0.67 |
| Jaccard | 0.58 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2456 | 5.249819782812001 | -0.74814 | -20.1545 | 3 | 19 | 17 | 0.81 | 0.40 | - | no | Open |
| 1751 | 6.387594634546211 | -0.675974 | -17.3507 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2457 | 6.407277374141122 | -0.74922 | -20.2182 | 7 | 17 | 14 | 0.67 | 0.20 | - | no | Current |
| 1785 | 6.449351689377192 | -0.510179 | -10.5795 | 5 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1783 | 6.638877622320285 | -0.619022 | -11.522 | 7 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 2454 | 7.379286366834068 | -0.852848 | -17.5947 | 7 | 18 | 16 | 0.76 | 0.20 | - | no | Open |
| 3160 | 8.767937290115395 | -0.697321 | -12.7011 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1284 | 9.85179150053064 | -0.983283 | -23.5196 | 16 | 22 | 0 | 0.00 | 0.00 | - | no | Open |
| 1784 | 7.322761670305217 | -0.577814 | -18.0294 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3163 | 7.822885735839338 | -0.73556 | -17.8161 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1786 | 7.8404161504482355 | -0.489006 | -13.7238 | 7 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2455 | 7.9521670430524845 | -0.788095 | -15.5652 | 4 | 17 | 15 | 0.71 | 0.20 | - | yes | Open |
| 1749 | 8.286378000269185 | -0.591758 | -9.93257 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1747 | 8.359125435996447 | -0.741136 | -13.7987 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3159 | 8.411444974025983 | -0.773706 | -22.989 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3158 | 8.536688175904015 | -0.730265 | -15.9603 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3161 | 8.637492496517854 | -0.72337 | -15.6539 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1752 | 8.900089661808044 | -0.833214 | -13.3981 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1280 | 8.997939519386627 | -1.00788 | -22.242 | 13 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1787 | 9.03616053002429 | -0.590656 | -14.175 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1748 | 9.265549701808197 | -0.689773 | -17.7272 | 12 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1281 | 9.399523811169527 | -0.947312 | -17.127 | 13 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2452 | 9.749041312581422 | -0.774831 | -20.9279 | 4 | 17 | 14 | 0.67 | 0.00 | - | yes | Open |
| 1278 | 9.782975491762757 | -1.01011 | -29.4453 | 16 | 24 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1782 | 9.902278180314955 | -0.802503 | -18.6827 | 9 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1750 | 10.113433440849207 | -0.515959 | -11.9296 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3162 | 10.46717236152207 | -0.599199 | -14.3565 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2453 | 11.406159126158812 | -0.747023 | -13.5772 | 5 | 18 | 16 | 0.76 | 0.20 | - | yes | Open |
| 1277 | 12.347568068203564 | -0.933548 | -20.8237 | 16 | 23 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1283 | 12.715725545062385 | -0.980705 | -23.9407 | 16 | 23 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1279 | 12.868678692629699 | -0.786475 | -17.5772 | 15 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3164 | 13.066728051042078 | -0.731 | -14.6911 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1282 | 13.669630427519559 | -0.861208 | -20.8788 | 16 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2451 | 15.730046323333022 | -0.89688 | -24.3241 | 7 | 17 | 12 | 0.57 | 0.40 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-20.218kcal/mol
Ligand efficiency (LE)
-0.6522kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.354
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
419.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.73
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
35.45kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
103.33kcal/mol
Minimised FF energy
67.87kcal/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.