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 (-0.659 kcal/mol/HA)
✓ Good fit quality (FQ -6.29)
✗ Very high strain energy (22.6 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-19.113
kcal/mol
LE
-0.659
kcal/mol/HA
Fit Quality
-6.29
FQ (Leeson)
HAC
29
heavy atoms
MW
426
Da
LogP
5.37
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 22.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 23
π–π 3
Clashes 7
Severe clashes 0
| Final rank | 5.775010971811956 | Score | -19.1127 |
|---|---|---|---|
| Inter norm | -0.747567 | Intra norm | 0.0885078 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 1 |
| Artifact reason | geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 27.1 | ||
| Residues | A:ARG17;A:ASP232;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:SER227;A:TYR191;A:TYR194;A:VAL230 | ||
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 | 0.65 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1991 | 4.819490143075884 | -0.90653 | -20.8931 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1475 | 4.962740542105822 | -0.773146 | -20.2159 | 1 | 13 | 12 | 0.63 | 0.00 | - | no | Open |
| 2899 | 5.299452533493081 | -0.876449 | -24.5843 | 1 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2834 | 5.542241361549774 | -0.914506 | -23.3014 | 2 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1476 | 5.561559224811429 | -0.838818 | -22.236 | 1 | 15 | 14 | 0.74 | 0.00 | - | no | Open |
| 1478 | 5.613641932231067 | -0.69062 | -16.7448 | 1 | 15 | 14 | 0.74 | 0.00 | - | no | Open |
| 1477 | 5.775010971811956 | -0.747567 | -19.1127 | 1 | 14 | 13 | 0.68 | 0.00 | - | no | Current |
| 2833 | 6.272852567478617 | -0.840999 | -19.4932 | 4 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2835 | 6.338854012321318 | -0.96341 | -25.2468 | 1 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2832 | 6.385159074029015 | -0.900025 | -25.7287 | 3 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2900 | 7.102127522241116 | -0.821543 | -23.5752 | 2 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2898 | 7.495613616474527 | -0.846231 | -19.0087 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1992 | 8.7860722877612 | -0.909917 | -24.0506 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1989 | 9.785917294222623 | -0.890102 | -20.8213 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2901 | 10.45431561116286 | -0.82708 | -23.7783 | 2 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1990 | 10.521905467957987 | -0.862785 | -18.6992 | 5 | 17 | 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
-19.113kcal/mol
Ligand efficiency (LE)
-0.6591kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.291
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
425.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.37
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
22.55kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
75.94kcal/mol
Minimised FF energy
53.38kcal/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.