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 (-0.892 kcal/mol/HA)
✓ Good fit quality (FQ -8.42)
✗ Very high strain energy (24.3 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-24.978
kcal/mol
LE
-0.892
kcal/mol/HA
Fit Quality
-8.42
FQ (Leeson)
HAC
28
heavy atoms
MW
424
Da
LogP
2.15
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 24.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 22
π–π 2
Clashes 5
Severe clashes 0
| Final rank | 3.423239363374118 | Score | -24.9781 |
|---|---|---|---|
| Inter norm | -0.875663 | Intra norm | -0.0164114 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 2 |
| Artifact reason | geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 31.6 | ||
| Residues | A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO234;A:TYR191;A:TYR194;A:VAL230;A:VAL237;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 | 12 | Native recall | 0.63 |
| Jaccard | 0.57 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.17 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 684 | 2.998114427523072 | -0.914312 | -27.7045 | 0 | 14 | 12 | 0.63 | 0.00 | - | no | Open |
| 683 | 3.423239363374118 | -0.875663 | -24.9781 | 2 | 14 | 12 | 0.63 | 0.20 | - | no | Current |
| 1428 | 3.9298186005779687 | -0.605853 | -14.9466 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1426 | 4.399758051131676 | -0.71286 | -18.2694 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2143 | 4.422122670354982 | -0.930092 | -24.8423 | 3 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1101 | 4.667749878403291 | -0.757253 | -20.6541 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 873 | 4.99792091193104 | -0.804988 | -21.6072 | 3 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 2876 | 5.155972220850824 | -0.702132 | -19.841 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 870 | 5.524561054711304 | -0.782276 | -19.8489 | 3 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 869 | 6.723600251274246 | -0.830931 | -22.6515 | 3 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 872 | 7.305716645891471 | -0.837824 | -22.3125 | 5 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 2875 | 4.806340784632896 | -0.853624 | -23.9239 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2144 | 6.839755713793148 | -0.883202 | -23.6779 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1102 | 6.922431059103933 | -0.813433 | -22.2882 | 11 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1098 | 7.199951055038816 | -0.854857 | -22.3935 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1099 | 7.644389496276355 | -0.821841 | -24.4138 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1429 | 7.695611950082826 | -0.8002 | -21.9823 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1100 | 7.749640710391436 | -0.842191 | -17.8741 | 3 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 871 | 7.815700220262551 | -0.786889 | -13.9217 | 4 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 868 | 8.1520816586295 | -0.790344 | -24.4174 | 5 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1427 | 8.345073488173243 | -0.625804 | -20.6871 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1103 | 9.503399408675296 | -0.846508 | -23.4398 | 1 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 874 | 15.203640504046483 | -0.795666 | -22.1396 | 2 | 20 | 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
-24.978kcal/mol
Ligand efficiency (LE)
-0.8921kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.421
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
423.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.15
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
24.33kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-10.27kcal/mol
Minimised FF energy
-34.60kcal/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.