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
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.769 kcal/mol/HA)
✓ Good fit quality (FQ -7.49)
✓ Strong H-bond network (7 bonds)
✗ High strain energy (18.8 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-23.841
kcal/mol
LE
-0.769
kcal/mol/HA
Fit Quality
-7.49
FQ (Leeson)
HAC
31
heavy atoms
MW
418
Da
LogP
3.00
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 18.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 7
Hydrophobic 24
π–π 2
Clashes 7
Severe clashes 1
| Final rank | 6.666237321815385 | Score | -23.841 |
|---|---|---|---|
| Inter norm | -0.761865 | Intra norm | -0.00720117 |
| Top1000 | no | Excluded | yes |
| Contacts | 21 | H-bonds | 7 |
| Artifact reason | excluded; geometry warning; 17 clashes; 1 protein clash; moderate strain Δ 18.6 | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:GLY117;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:THR137;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 | 0.75 | RMSD | - |
| H-bond strict | 4 | Strict recall | 0.80 |
| H-bond same residue+role | 4 | Role recall | 0.80 |
| H-bond same residue | 4 | Residue recall | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 657 | 4.2704193353870785 | -0.844612 | -23.4937 | 5 | 17 | 14 | 0.67 | 0.60 | - | no | Open |
| 133 | 5.417368585019053 | -0.937561 | -26.8058 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 134 | 5.4255427326367345 | -0.991392 | -29.475 | 5 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 132 | 5.468686276653935 | -1.00923 | -30.0975 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 508 | 6.063865071119024 | -0.878702 | -24.0407 | 10 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 480 | 6.1076766813231425 | -0.733522 | -21.2295 | 2 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 482 | 6.452309044329518 | -0.784431 | -21.6759 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 479 | 7.339930842303011 | -0.923564 | -26.714 | 6 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 507 | 55.93854545562736 | -0.927731 | -23.7117 | 7 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 656 | 6.666237321815385 | -0.761865 | -23.841 | 7 | 21 | 18 | 0.86 | 0.80 | - | yes | Current |
| 510 | 7.202003981104733 | -0.907111 | -22.8871 | 6 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 509 | 8.645096920148294 | -0.880769 | -21.533 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 135 | 57.5490545506712 | -0.912678 | -25.1879 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 481 | 60.8641049522853 | -0.78431 | -20.1283 | 4 | 12 | 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
-23.841kcal/mol
Ligand efficiency (LE)
-0.7691kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.492
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
418.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.00
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
18.76kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-97.13kcal/mol
Minimised FF energy
-115.89kcal/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.