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 (-0.818 kcal/mol/HA)
✓ Good fit quality (FQ -7.81)
✗ Very high strain energy (30.1 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-23.723
kcal/mol
LE
-0.818
kcal/mol/HA
Fit Quality
-7.81
FQ (Leeson)
HAC
29
heavy atoms
MW
438
Da
LogP
2.78
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 30.1 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 21
π–π 1
Clashes 7
Severe clashes 1
| Final rank | 6.514953289611458 | Score | -23.7231 |
|---|---|---|---|
| Inter norm | -0.850221 | Intra norm | 0.0321816 |
| Top1000 | no | Excluded | yes |
| Contacts | 18 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 35.2 | ||
| Residues | A:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;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 | 16 | Native recall | 0.76 |
| Jaccard | 0.70 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1442 | 3.4035685731313396 | -0.699217 | -20.3472 | 5 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 690 | 4.166677631370432 | -0.845357 | -25.7673 | 0 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2154 | 5.079344793313566 | -0.862586 | -24.6089 | 2 | 19 | 16 | 0.76 | 0.20 | - | no | Open |
| 2156 | 5.245054044339124 | -0.839966 | -24.9684 | 2 | 18 | 16 | 0.76 | 0.20 | - | no | Open |
| 2882 | 5.29001000847853 | -0.751606 | -24.1947 | 1 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1261 | 5.636507202051849 | -0.744188 | -20.9291 | 9 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1113 | 6.731353583884042 | -0.721886 | -21.5775 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 689 | 5.106033026370598 | -0.855947 | -25.5191 | 1 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2153 | 6.31214821199589 | -0.897136 | -28.8563 | 2 | 21 | 17 | 0.81 | 0.20 | - | yes | Open |
| 2157 | 6.333224029723648 | -0.926537 | -24.8747 | 6 | 16 | 12 | 0.57 | 0.40 | - | yes | Open |
| 2155 | 6.514953289611458 | -0.850221 | -23.7231 | 1 | 18 | 16 | 0.76 | 0.00 | - | yes | Current |
| 1443 | 6.650765963609981 | -0.759293 | -21.2289 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1114 | 8.21927817028735 | -0.940207 | -27.295 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2881 | 8.29349690404342 | -0.868419 | -24.2502 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1445 | 8.404902860284816 | -0.737493 | -19.9434 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1112 | 8.923719197533764 | -0.681888 | -18.7626 | 5 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1444 | 8.986734609341338 | -0.679317 | -16.716 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1260 | 9.75418497111321 | -0.696264 | -19.6386 | 11 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1446 | 10.208036033329622 | -0.653728 | -21.1612 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1111 | 11.566036702414712 | -0.780764 | -20.2522 | 1 | 17 | 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
-23.723kcal/mol
Ligand efficiency (LE)
-0.8180kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.809
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
437.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.78
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
30.13kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
17.96kcal/mol
Minimised FF energy
-12.17kcal/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.