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 (-1.101 kcal/mol/HA)
✓ Good fit quality (FQ -9.87)
✗ Very high strain energy (27.9 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-26.423
kcal/mol
LE
-1.101
kcal/mol/HA
Fit Quality
-9.87
FQ (Leeson)
HAC
24
heavy atoms
MW
401
Da
LogP
4.84
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 27.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 23
π–π 2
Clashes 8
Severe clashes 2
| Final rank | 7.13543081556128 | Score | -26.4233 |
|---|---|---|---|
| Inter norm | -1.20858 | Intra norm | 0.107606 |
| Top1000 | no | Excluded | yes |
| Contacts | 13 | H-bonds | 2 |
| Artifact reason | excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 27.9 | ||
| Residues | A:ARG17;A:ASP181;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL230;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 | 13 | Native recall | 0.68 |
| Jaccard | 0.68 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2463 | 2.7987022811904225 | -1.08262 | -20.9198 | 0 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 969 | 2.808571801991689 | -1.22264 | -25.5784 | 3 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2464 | 2.866885825158193 | -1.03673 | -21.2526 | 0 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 970 | 2.92618531156925 | -1.16681 | -26.2906 | 3 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1220 | 3.473207146863788 | -1.28279 | -26.8387 | 1 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1221 | 3.5298908329704504 | -1.12772 | -25.0807 | 3 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2462 | 4.03491069258468 | -1.04639 | -22.0124 | 0 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2461 | 4.0643568591372174 | -1.03047 | -21.4763 | 1 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 956 | 4.838840042093441 | -0.999945 | -19.8731 | 0 | 14 | 14 | 0.74 | 0.00 | - | no | Open |
| 1064 | 5.0312206236412935 | -0.973313 | -20.1998 | 1 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1065 | 4.8478327579821805 | -1.0358 | -20.9894 | 1 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1063 | 5.307139313163413 | -0.855698 | -17.0141 | 0 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 957 | 5.687680835199031 | -0.685719 | -13.2604 | 1 | 10 | 10 | 0.53 | 0.00 | - | yes | Open |
| 954 | 7.13543081556128 | -1.20858 | -26.4233 | 2 | 13 | 13 | 0.68 | 0.20 | - | yes | Current |
| 1062 | 7.9428998618738715 | -1.04639 | -23.5646 | 2 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 955 | 8.38934841134014 | -1.01248 | -23.4793 | 2 | 12 | 12 | 0.63 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-26.423kcal/mol
Ligand efficiency (LE)
-1.1010kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.867
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
401.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.84
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.88kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
80.12kcal/mol
Minimised FF energy
52.23kcal/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.