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 (-0.681 kcal/mol/HA)
✓ Good fit quality (FQ -6.43)
✗ Very high strain energy (26.7 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-19.077
kcal/mol
LE
-0.681
kcal/mol/HA
Fit Quality
-6.43
FQ (Leeson)
HAC
28
heavy atoms
MW
398
Da
LogP
3.07
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 26.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 22
π–π 4
Clashes 5
Severe clashes 0
| Final rank | 5.119318450127428 | Score | -19.0774 |
|---|---|---|---|
| Inter norm | -0.807995 | Intra norm | 0.126659 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 2 |
| Artifact reason | geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 35.6 | ||
| Residues | A:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER227;A:TYR191;A:TYR194;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 | 2 | Strict recall | 0.33 |
| H-bond same residue+role | 2 | Role recall | 0.40 |
| H-bond same residue | 2 | Residue recall | 0.40 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1329 | 4.152589404672486 | -0.785634 | -21.8557 | 1 | 14 | 13 | 0.68 | 0.20 | - | no | Open |
| 1327 | 5.0724634288877875 | -0.793326 | -16.8669 | 1 | 16 | 14 | 0.74 | 0.20 | - | no | Open |
| 1328 | 5.119318450127428 | -0.807995 | -19.0774 | 2 | 13 | 13 | 0.68 | 0.40 | - | no | Current |
| 1766 | 5.659448564514207 | -0.768892 | -18.8557 | 9 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1767 | 5.702767871947306 | -1.03441 | -26.8145 | 12 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1330 | 5.814284246622907 | -0.812509 | -21.6357 | 2 | 15 | 15 | 0.79 | 0.40 | - | yes | Open |
| 1331 | 6.82279773909067 | -0.688968 | -16.876 | 0 | 14 | 12 | 0.63 | 0.00 | - | yes | Open |
| 1332 | 7.445355218784879 | -0.911602 | -25.2892 | 2 | 12 | 11 | 0.58 | 0.00 | - | yes | Open |
| 1769 | 8.35876809927002 | -0.959918 | -25.3513 | 14 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1768 | 8.44395028877227 | -0.827738 | -20.1289 | 9 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1771 | 9.321853914870966 | -1.03266 | -24.4015 | 6 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1770 | 11.846181754768187 | -0.729155 | -20.3281 | 5 | 14 | 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
-19.077kcal/mol
Ligand efficiency (LE)
-0.6813kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.432
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
398.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.07
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
26.73kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-29.29kcal/mol
Minimised FF energy
-56.02kcal/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.