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 (-0.698 kcal/mol/HA)
✓ Good fit quality (FQ -6.93)
✗ Very high strain energy (30.3 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-23.043
kcal/mol
LE
-0.698
kcal/mol/HA
Fit Quality
-6.93
FQ (Leeson)
HAC
33
heavy atoms
MW
449
Da
LogP
1.14
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 30.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 3
Clashes 14
Severe clashes 0
| Final rank | 56.297951725578045 | Score | -23.0433 |
|---|---|---|---|
| Inter norm | -0.68153 | Intra norm | -0.0167518 |
| Top1000 | no | Excluded | no |
| Contacts | 20 | H-bonds | 1 |
| Artifact reason | geometry warning; 13 clashes; 14 protein contact clashes | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;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 | 18 | Native recall | 0.86 |
| Jaccard | 0.78 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1529 | 4.342985711153169 | -0.660374 | -23.5448 | 0 | 18 | 15 | 0.71 | 0.00 | - | no | Open |
| 1534 | 4.954759709975987 | -0.599991 | -18.3976 | 0 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 1521 | 5.074567779695869 | -0.696609 | -19.8989 | 1 | 19 | 15 | 0.71 | 0.00 | - | no | Open |
| 1531 | 5.573971208754157 | -0.568244 | -14.4998 | 1 | 14 | 12 | 0.57 | 0.20 | - | no | Open |
| 1526 | 5.888876799219373 | -0.584437 | -18.2161 | 0 | 17 | 14 | 0.67 | 0.00 | - | no | Open |
| 1523 | 6.055905443781517 | -0.537599 | -16.29 | 0 | 16 | 13 | 0.62 | 0.00 | - | no | Open |
| 1522 | 56.13689869880487 | -0.589826 | -15.9864 | 1 | 18 | 15 | 0.71 | 0.00 | - | no | Open |
| 1532 | 56.297951725578045 | -0.68153 | -23.0433 | 1 | 20 | 18 | 0.86 | 0.00 | - | no | Current |
| 1535 | 56.4827515509274 | -0.680949 | -20.8307 | 1 | 20 | 17 | 0.81 | 0.00 | - | no | Open |
| 1530 | 55.60637242873904 | -0.554425 | -15.6059 | 0 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1524 | 55.83672730382965 | -0.700925 | -23.2715 | 2 | 21 | 19 | 0.90 | 0.00 | - | yes | Open |
| 1528 | 56.07424599304877 | -0.809958 | -24.7244 | 1 | 21 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1533 | 57.38726251525829 | -0.627663 | -19.1005 | 0 | 21 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1536 | 57.392739841315446 | -0.771649 | -22.5374 | 1 | 21 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1527 | 57.49789522651465 | -0.627661 | -17.6738 | 1 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1525 | 58.989836653449984 | -0.549916 | -15.9176 | 1 | 18 | 16 | 0.76 | 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
-23.043kcal/mol
Ligand efficiency (LE)
-0.6983kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.928
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
448.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.14
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
30.31kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
237.45kcal/mol
Minimised FF energy
207.14kcal/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.