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 (-0.701 kcal/mol/HA)
✓ Good fit quality (FQ -7.07)
✓ Strong H-bond network (8 bonds)
✗ Very high strain energy (29.8 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-24.519
kcal/mol
LE
-0.701
kcal/mol/HA
Fit Quality
-7.07
FQ (Leeson)
HAC
35
heavy atoms
MW
481
Da
LogP
-0.59
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 29.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 8
Hydrophobic 21
π–π 4
Clashes 11
Severe clashes 0
| Final rank | 7.9812868098249865 | Score | -24.5192 |
|---|---|---|---|
| Inter norm | -0.824199 | Intra norm | 0.123651 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 8 |
| Artifact reason | geometry warning; 13 clashes; 11 protein contact clashes; high strain Δ 54.8 | ||
| Residues | A:ARG17;A:ASP232;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:MET233;A:NDP302;A:PHE113;A:SER111;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 | 14 | Native recall | 0.74 |
| Jaccard | 0.70 | RMSD | - |
| H-bond strict | 5 | Strict recall | 0.83 |
| H-bond same residue+role | 4 | Role recall | 0.80 |
| H-bond same residue | 4 | Residue recall | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 83 | 4.5873042972521745 | -1.18023 | -37.295 | 12 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 84 | 4.716284470380016 | -1.09848 | -42.8105 | 8 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 31 | 7.9812868098249865 | -0.824199 | -24.5192 | 8 | 15 | 14 | 0.74 | 0.80 | - | no | Current |
| 82 | 6.8224046072338265 | -1.16339 | -37.9011 | 15 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 80 | 6.891582329858192 | -1.30717 | -37.5358 | 9 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 81 | 8.520788843301084 | -0.992785 | -31.6164 | 4 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 85 | 9.480117931138652 | -1.17124 | -38.3097 | 10 | 23 | 0 | 0.00 | 0.00 | - | yes | Open |
| 30 | 9.72018397125011 | -0.872739 | -24.9929 | 9 | 16 | 12 | 0.63 | 0.80 | - | yes | Open |
| 29 | 10.167993748513384 | -0.887012 | -25.4193 | 8 | 15 | 14 | 0.74 | 1.00 | - | yes | Open |
| 28 | 12.648802136135362 | -1.00556 | -32.4774 | 9 | 16 | 12 | 0.63 | 0.80 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-24.519kcal/mol
Ligand efficiency (LE)
-0.7005kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.066
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
480.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.59
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
29.79kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
142.05kcal/mol
Minimised FF energy
112.26kcal/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.