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 (-0.580 kcal/mol/HA)
✓ Good fit quality (FQ -5.98)
✗ Very high strain energy (25.8 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-22.035
kcal/mol
LE
-0.580
kcal/mol/HA
Fit Quality
-5.98
FQ (Leeson)
HAC
38
heavy atoms
MW
515
Da
LogP
5.18
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 25.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 2
Clashes 10
Severe clashes 1
| Final rank | 8.171509757207689 | Score | -22.0349 |
|---|---|---|---|
| Inter norm | -0.553007 | Intra norm | -0.0268579 |
| Top1000 | no | Excluded | yes |
| Contacts | 17 | H-bonds | 2 |
| Artifact reason | excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 28.1 | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;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 | 16 | Native recall | 0.76 |
| Jaccard | 0.73 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1999 | 5.272708742707004 | -0.688351 | -26.9738 | 1 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 1476 | 6.533066867450893 | -0.39315 | -12.8034 | 3 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1132 | 6.645777426446846 | -0.620013 | -22.9213 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1230 | 8.251839186234587 | -0.602005 | -20.5177 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1998 | 7.240843304044559 | -0.670693 | -20.9695 | 6 | 23 | 19 | 0.90 | 0.60 | - | yes | Open |
| 1475 | 7.963916878157511 | -0.431647 | -16.7481 | 4 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1995 | 8.066526640664282 | -0.706716 | -23.0589 | 7 | 21 | 16 | 0.76 | 0.60 | - | yes | Open |
| 1130 | 8.127098080349779 | -0.610645 | -25.2427 | 8 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1996 | 8.171509757207689 | -0.553007 | -22.0349 | 2 | 17 | 16 | 0.76 | 0.20 | - | yes | Current |
| 2000 | 8.277903328285353 | -0.572823 | -22.6152 | 4 | 18 | 15 | 0.71 | 0.20 | - | yes | Open |
| 1227 | 8.56226667329796 | -0.60102 | -23.248 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1474 | 9.063358701677405 | -0.477076 | -15.3346 | 6 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1129 | 10.128587189751437 | -0.72436 | -29.9817 | 13 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1128 | 10.1491345853552 | -0.618335 | -20.9636 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1127 | 11.07141744366152 | -0.651016 | -22.819 | 11 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1229 | 11.944968688966789 | -0.525331 | -24.8187 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1473 | 58.1942443400908 | -0.479533 | -17.9589 | 6 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1131 | 59.45831748221258 | -0.724881 | -29.5472 | 15 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1228 | 60.55726236080507 | -0.469077 | -12.4662 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1997 | 61.51915005467398 | -0.705028 | -25.4746 | 4 | 22 | 15 | 0.71 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.035kcal/mol
Ligand efficiency (LE)
-0.5799kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.978
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
38HA
Physicochemical properties
Molecular weight
514.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.18
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
25.82kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
129.36kcal/mol
Minimised FF energy
103.54kcal/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.