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 (-0.739 kcal/mol/HA)
✓ Good fit quality (FQ -6.97)
✗ Very high strain energy (22.2 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-20.688
kcal/mol
LE
-0.739
kcal/mol/HA
Fit Quality
-6.97
FQ (Leeson)
HAC
28
heavy atoms
MW
406
Da
LogP
5.56
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 22.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 21
π–π 3
Clashes 8
Severe clashes 0
| Final rank | 4.664008092419392 | Score | -20.6883 |
|---|---|---|---|
| Inter norm | -0.82573 | Intra norm | 0.0868638 |
| Top1000 | no | Excluded | no |
| Contacts | 12 | H-bonds | 1 |
| Artifact reason | geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 22.2 | ||
| Residues | A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;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 | 12 | Native recall | 0.63 |
| Jaccard | 0.63 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2522 | 3.603100088384475 | -0.753208 | -20.2271 | 1 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1046 | 4.115524958213157 | -0.877037 | -21.4858 | 1 | 11 | 11 | 0.58 | 0.20 | - | no | Open |
| 1045 | 4.334165538881587 | -0.924931 | -23.7852 | 1 | 11 | 11 | 0.58 | 0.20 | - | no | Open |
| 1048 | 4.664008092419392 | -0.82573 | -20.6883 | 1 | 12 | 12 | 0.63 | 0.20 | - | no | Current |
| 2524 | 4.874806654884296 | -0.773568 | -21.3083 | 1 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1047 | 5.052657343141703 | -0.898838 | -21.5124 | 1 | 11 | 11 | 0.58 | 0.20 | - | no | Open |
| 1567 | 5.509606217872089 | -0.912214 | -16.18 | 4 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 1566 | 5.372919973915165 | -0.7248 | -19.5067 | 2 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1568 | 5.79009765527818 | -0.701841 | -20.5574 | 3 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1569 | 6.581816602297611 | -0.837093 | -14.3369 | 1 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2521 | 7.828736633834243 | -0.957989 | -17.416 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2523 | 8.472204082026884 | -0.938303 | -16.0871 | 3 | 14 | 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
-20.688kcal/mol
Ligand efficiency (LE)
-0.7389kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.975
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
405.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.56
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
22.24kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
78.05kcal/mol
Minimised FF energy
55.81kcal/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.