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 (-0.692 kcal/mol/HA)
✓ Good fit quality (FQ -6.45)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (27.2 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-18.673
kcal/mol
LE
-0.692
kcal/mol/HA
Fit Quality
-6.45
FQ (Leeson)
HAC
27
heavy atoms
MW
403
Da
LogP
2.03
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 27.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 16
π–π 3
Clashes 8
Severe clashes 1
| Final rank | 7.052349527283688 | Score | -18.6732 |
|---|---|---|---|
| Inter norm | -0.721594 | Intra norm | 0.0299941 |
| Top1000 | no | Excluded | yes |
| Contacts | 12 | H-bonds | 3 |
| Artifact reason | excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 34.2 | ||
| Residues | A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR194;A:TYR283;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 | 0.55 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2196 | 4.401454141991787 | -0.911115 | -24.7104 | 1 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 763 | 4.490952126046336 | -0.978913 | -25.6036 | 2 | 13 | 12 | 0.63 | 0.00 | - | no | Open |
| 981 | 4.538083675123189 | -0.949188 | -25.7417 | 8 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1173 | 4.88979349057408 | -0.794891 | -20.0349 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 764 | 5.164660437847951 | -0.92383 | -27.2819 | 2 | 13 | 12 | 0.63 | 0.00 | - | no | Open |
| 2293 | 5.44923401119505 | -1.02989 | -28.829 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2942 | 5.593205757207095 | -0.817706 | -23.7795 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2287 | 6.491025699883622 | -1.00753 | -25.2835 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2288 | 6.799279618171094 | -0.985153 | -25.4336 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 3055 | 7.42570757071298 | -0.85342 | -20.8828 | 6 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 941 | 7.640752617884985 | -0.906394 | -18.7308 | 3 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2197 | 5.5978330519992845 | -1.02017 | -30.3462 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 761 | 5.651085540852172 | -0.914674 | -26.1067 | 1 | 13 | 13 | 0.68 | 0.20 | - | yes | Open |
| 1170 | 6.080841616102439 | -0.912525 | -25.5206 | 4 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 940 | 6.847633951604432 | -0.84601 | -21.7054 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2292 | 6.886980849789611 | -0.999299 | -28.5698 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 760 | 7.052349527283688 | -0.721594 | -18.6732 | 3 | 12 | 11 | 0.58 | 0.00 | - | yes | Current |
| 2198 | 7.123596318022907 | -0.820373 | -23.718 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 983 | 7.681355502731178 | -1.00335 | -27.6272 | 12 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 762 | 7.860886642252729 | -0.933232 | -23.1013 | 1 | 14 | 13 | 0.68 | 0.00 | - | yes | Open |
| 2291 | 8.61863832678344 | -1.10356 | -28.0126 | 4 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2290 | 8.758527417845865 | -1.06328 | -26.4379 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 765 | 8.910632361468362 | -0.596032 | -13.6576 | 1 | 12 | 11 | 0.58 | 0.00 | - | yes | Open |
| 982 | 9.013581327572174 | -1.0563 | -30.5291 | 13 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1171 | 9.18620586334667 | -0.860303 | -23.0208 | 4 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2943 | 9.187240479290413 | -0.880365 | -23.9077 | 10 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 980 | 9.997205325532969 | -0.965311 | -25.4934 | 7 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1172 | 10.303138099351521 | -0.986167 | -29.4161 | 5 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2289 | 10.603271047113656 | -0.980236 | -26.1635 | 7 | 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
-18.673kcal/mol
Ligand efficiency (LE)
-0.6916kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.452
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
403.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.03
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.16kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-7.49kcal/mol
Minimised FF energy
-34.65kcal/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.