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 (-0.499 kcal/mol/HA)
✓ Good fit quality (FQ -4.71)
✓ Strong H-bond network (8 bonds)
✗ Very high strain energy (24.8 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-13.983
kcal/mol
LE
-0.499
kcal/mol/HA
Fit Quality
-4.71
FQ (Leeson)
HAC
28
heavy atoms
MW
401
Da
LogP
3.56
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 24.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 8
Hydrophobic 24
π–π 5
Clashes 11
Severe clashes 0
| Final rank | 5.32045043821675 | Score | -13.9832 |
|---|---|---|---|
| Inter norm | -0.794006 | Intra norm | 0.294607 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 8 |
| Artifact reason | geometry warning; 7 clashes; 11 protein contact clashes; high strain Δ 30.0 | ||
| Residues | A:ARG17;A:HIS241;A:LEU18;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL237 | ||
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 | 0.52 | RMSD | - |
| H-bond strict | 3 | Strict recall | 0.50 |
| H-bond same residue+role | 3 | Role recall | 0.60 |
| H-bond same residue | 3 | Residue recall | 0.60 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1134 | 2.216689295671921 | -0.834277 | -22.7818 | 3 | 11 | 10 | 0.53 | 0.20 | - | no | Open |
| 1663 | 3.2881602176397022 | -0.677526 | -18.9897 | 7 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1659 | 3.56564033182907 | -0.782688 | -22.9885 | 6 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1136 | 5.32045043821675 | -0.794006 | -13.9832 | 8 | 13 | 11 | 0.58 | 0.60 | - | no | Current |
| 1660 | 6.053762675317191 | -0.665169 | -14.3171 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1135 | 4.31633562251834 | -0.817233 | -20.0377 | 6 | 13 | 12 | 0.63 | 0.60 | - | yes | Open |
| 1133 | 5.968579536806257 | -0.850383 | -19.6588 | 5 | 12 | 11 | 0.58 | 0.40 | - | yes | Open |
| 1661 | 6.811133083225781 | -0.621708 | -16.2631 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1138 | 6.8125916135845594 | -0.838168 | -23.0405 | 6 | 12 | 11 | 0.58 | 0.40 | - | yes | Open |
| 1662 | 7.6094390736925845 | -0.724771 | -15.4222 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1137 | 9.291740465870225 | -0.709112 | -17.2553 | 6 | 13 | 12 | 0.63 | 0.20 | - | yes | Open |
| 1658 | 11.337302085200848 | -0.768955 | -16.9716 | 8 | 15 | 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
-13.983kcal/mol
Ligand efficiency (LE)
-0.4994kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.714
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
401.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.56
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
24.82kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
12.19kcal/mol
Minimised FF energy
-12.63kcal/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.