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 (-0.571 kcal/mol/HA)
✓ Good fit quality (FQ -5.84)
✗ Very high strain energy (36.2 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-21.112
kcal/mol
LE
-0.571
kcal/mol/HA
Fit Quality
-5.84
FQ (Leeson)
HAC
37
heavy atoms
MW
504
Da
LogP
1.92
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 36.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 2
Clashes 9
Severe clashes 1
| Final rank | 56.574558187707474 | Score | -21.1123 |
|---|---|---|---|
| Inter norm | -0.539773 | Intra norm | -0.0308291 |
| Top1000 | no | Excluded | yes |
| Contacts | 17 | H-bonds | 2 |
| Artifact reason | excluded; geometry warning; 14 clashes; 1 protein clash | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:TRP25;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 | 13 | Native recall | 0.62 |
| Jaccard | 0.52 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1127 | 5.038908936669948 | -0.365169 | -11.4187 | 1 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1124 | 5.238380993424386 | -0.511812 | -19.2125 | 2 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1121 | 5.5327307586108 | -0.350255 | -8.02815 | 1 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1419 | 7.356215058806788 | -0.552012 | -18.9631 | 2 | 16 | 13 | 0.62 | 0.20 | - | no | Open |
| 1420 | 8.047544991033694 | -0.724157 | -17.5696 | 2 | 21 | 17 | 0.81 | 0.00 | - | no | Open |
| 1122 | 54.57854085204495 | -0.438955 | -15.2779 | 3 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1128 | 54.58589662623331 | -0.313077 | -11.3123 | 1 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1125 | 55.18963840714748 | -0.394497 | -9.98525 | 1 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1126 | 55.480241772929055 | -0.397219 | -15.0582 | 2 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1415 | 7.484304722717097 | -0.64561 | -22.563 | 2 | 20 | 18 | 0.86 | 0.20 | - | yes | Open |
| 1418 | 56.574558187707474 | -0.539773 | -21.1123 | 2 | 17 | 13 | 0.62 | 0.20 | - | yes | Current |
| 1123 | 57.37408623853301 | -0.403823 | -14.0481 | 3 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1413 | 57.922520211593174 | -0.491911 | -16.4026 | 0 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1417 | 58.78370115098876 | -0.513041 | -12.5529 | 1 | 20 | 17 | 0.81 | 0.20 | - | yes | Open |
| 1416 | 59.193724545733424 | -0.57716 | -8.78017 | 2 | 17 | 13 | 0.62 | 0.20 | - | yes | Open |
| 1414 | 59.89441270230394 | -0.616844 | -19.9818 | 1 | 20 | 17 | 0.81 | 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
-21.112kcal/mol
Ligand efficiency (LE)
-0.5706kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.842
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
37HA
Physicochemical properties
Molecular weight
503.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.92
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
36.23kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
162.92kcal/mol
Minimised FF energy
126.69kcal/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.