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 (-0.926 kcal/mol/HA)
✓ Good fit quality (FQ -8.53)
✗ High strain energy (15.6 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-24.076
kcal/mol
LE
-0.926
kcal/mol/HA
Fit Quality
-8.53
FQ (Leeson)
HAC
26
heavy atoms
MW
366
Da
LogP
5.09
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 15.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 21
π–π 2
Clashes 4
Severe clashes 0
| Final rank | 3.5677614702156384 | Score | -24.076 |
|---|---|---|---|
| Inter norm | -0.94872 | Intra norm | 0.0227184 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 2 |
| Artifact reason | geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 16.9 | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;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 | 17 | Native recall | 0.81 |
| Jaccard | 0.81 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.40 |
| H-bond same residue+role | 2 | Role recall | 0.40 |
| H-bond same residue | 2 | Residue recall | 0.40 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2557 | 3.0053815494852105 | -0.80477 | -21.2544 | 1 | 18 | 18 | 0.86 | 0.00 | - | no | Open |
| 2554 | 3.5677614702156384 | -0.94872 | -24.076 | 2 | 17 | 17 | 0.81 | 0.40 | - | no | Current |
| 3372 | 4.365971776272748 | -0.876446 | -19.2495 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 3373 | 4.931976348441846 | -0.755071 | -18.942 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1018 | 5.187462369239408 | -1.2807 | -32.0567 | 8 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1483 | 5.625156106846834 | -1.02733 | -26.3669 | 8 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1485 | 5.693204538658048 | -1.04158 | -26.5673 | 8 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1016 | 5.968386670347553 | -1.31521 | -31.1611 | 7 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3371 | 6.131605929392736 | -0.790261 | -18.8721 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3375 | 6.308087082193493 | -0.79422 | -20.0804 | 3 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1015 | 6.668818675777718 | -1.30204 | -32.6112 | 4 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3374 | 6.874312745205505 | -0.750598 | -18.3507 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2555 | 6.927600895024143 | -0.865203 | -20.0673 | 4 | 17 | 17 | 0.81 | 0.20 | - | yes | Open |
| 1017 | 6.955192767127327 | -1.31548 | -33.7258 | 4 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1020 | 7.0853352464713755 | -1.17749 | -28.1251 | 5 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1019 | 7.128719430887888 | -1.31509 | -33.5618 | 3 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1484 | 7.389297674496598 | -0.930512 | -22.3613 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3376 | 7.702143647416033 | -0.92292 | -23.4018 | 9 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2556 | 8.615207951052792 | -0.907756 | -23.4998 | 3 | 18 | 14 | 0.67 | 0.00 | - | yes | Open |
| 1482 | 9.17639228345476 | -1.08029 | -27.1091 | 9 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1480 | 9.47264230357868 | -1.07063 | -25.3762 | 11 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1481 | 11.93505468111776 | -1.05787 | -23.5819 | 9 | 18 | 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
-24.076kcal/mol
Ligand efficiency (LE)
-0.9260kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.532
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
365.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.09
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
15.60kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
48.94kcal/mol
Minimised FF energy
33.34kcal/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.