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 (-1.108 kcal/mol/HA)
✓ Good fit quality (FQ -9.93)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (28.8 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-26.596
kcal/mol
LE
-1.108
kcal/mol/HA
Fit Quality
-9.93
FQ (Leeson)
HAC
24
heavy atoms
MW
328
Da
LogP
2.53
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 28.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 20
π–π 4
Clashes 11
Severe clashes 2
| Final rank | 7.64809407012059 | Score | -26.5965 |
|---|---|---|---|
| Inter norm | -1.09919 | Intra norm | -0.00899809 |
| Top1000 | no | Excluded | yes |
| Contacts | 11 | H-bonds | 3 |
| Artifact reason | excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 28.7 | ||
| Residues | A:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:TYR191;A:TYR194;D:ARG287 | ||
Protein summary
308 residues
| Protein target | T04 | Atoms | 4210 |
|---|---|---|---|
| Residues | 308 | Chains | 3 |
| Residue summary | LEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 7PXX | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 8 |
| IFP residues | A:ARG17; A:ASP181; A:GLY225; A:HIS241; A:LEU188; A:LEU226; A:LEU229; A:LYS198; A:MET233; A:NDP302; A:PHE113; A:PRO115; A:SER111; A:SER112; A:SER227; A:TYR191; A:TYR194; A:VAL230; D:ARG287 | ||
| Current overlap | 11 | Native recall | 0.58 |
| Jaccard | 0.58 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.33 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1552 | 4.320591920190985 | -1.04799 | -23.3835 | 1 | 11 | 11 | 0.58 | 0.20 | - | no | Open |
| 1556 | 4.352396289663738 | -1.04522 | -23.2065 | 1 | 11 | 11 | 0.58 | 0.20 | - | no | Open |
| 1548 | 4.458749490747423 | -1.03286 | -23.6045 | 1 | 11 | 11 | 0.58 | 0.20 | - | no | Open |
| 1560 | 4.503019329570258 | -1.05105 | -22.3184 | 1 | 11 | 11 | 0.58 | 0.20 | - | no | Open |
| 1554 | 5.415911283874433 | -0.73929 | -13.5664 | 1 | 11 | 9 | 0.47 | 0.20 | - | no | Open |
| 1562 | 5.560650536231469 | -0.756332 | -13.6821 | 1 | 10 | 10 | 0.53 | 0.20 | - | no | Open |
| 1550 | 6.143349554742032 | -0.50197 | -3.52791 | 0 | 11 | 10 | 0.53 | 0.00 | - | yes | Open |
| 1561 | 6.385517501531519 | -1.11228 | -24.081 | 1 | 13 | 13 | 0.68 | 0.20 | - | yes | Open |
| 1558 | 7.034294582082198 | -0.538906 | -9.98808 | 1 | 9 | 9 | 0.47 | 0.00 | - | yes | Open |
| 1555 | 7.130405382003719 | -1.11811 | -26.6386 | 3 | 11 | 11 | 0.58 | 0.40 | - | yes | Open |
| 1551 | 7.64809407012059 | -1.09919 | -26.5965 | 3 | 11 | 11 | 0.58 | 0.40 | - | yes | Current |
| 1557 | 7.649936309773597 | -1.09398 | -21.7184 | 3 | 12 | 12 | 0.63 | 0.20 | - | yes | Open |
| 1549 | 56.74128364952563 | -1.09183 | -17.6835 | 1 | 12 | 12 | 0.63 | 0.20 | - | yes | Open |
| 1553 | 57.27019077567894 | -1.15729 | -24.9285 | 2 | 13 | 12 | 0.63 | 0.20 | - | yes | Open |
| 1563 | 57.386543931636076 | -1.07211 | -26.7835 | 2 | 11 | 11 | 0.58 | 0.20 | - | yes | Open |
| 1559 | 58.227538619648016 | -1.03376 | -26.1375 | 3 | 11 | 11 | 0.58 | 0.40 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-26.596kcal/mol
Ligand efficiency (LE)
-1.1082kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.931
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
328.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.53
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
28.75kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
137.14kcal/mol
Minimised FF energy
108.39kcal/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.