Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
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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 (-0.745 kcal/mol/HA)
✓ Good fit quality (FQ -7.11)
✗ Very high strain energy (63.3 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-21.609
kcal/mol
LE
-0.745
kcal/mol/HA
Fit Quality
-7.11
FQ (Leeson)
HAC
29
heavy atoms
MW
434
Da
LogP
2.49
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 63.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 11
π–π 3
Clashes 5
Severe clashes 0
⚠ Hydrophobic exposure 35%
Partial hydrophobic solvent exposure
35% of hydrophobic surface appears solvent-exposed (6/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 17
Buried (contacted) 11
Exposed 6
LogP 2.49
H-bonds 2
Exposed fragments:
phenyl (6/6 atoms exposed)
| Final rank | 6.780725509257474 | Score | -21.6087 |
|---|---|---|---|
| Inter norm | -0.763705 | Intra norm | 0.0185779 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 2 |
| Artifact reason | geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 66.0 | ||
| Residues | A:ARG17;A:GLY225;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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1522 | 6.077153081704872 | -0.570691 | -15.2459 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 775 | 6.780725509257474 | -0.763705 | -21.6087 | 2 | 13 | 13 | 0.68 | 0.20 | - | no | Current |
| 773 | 7.234636789597247 | -0.866466 | -24.6234 | 2 | 13 | 12 | 0.63 | 0.00 | - | no | Open |
| 2299 | 7.337268243542633 | -0.933728 | -27.318 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 772 | 7.533356747099689 | -0.810243 | -23.5505 | 2 | 13 | 13 | 0.68 | 0.00 | - | no | Open |
| 959 | 8.551485862305917 | -0.859526 | -24.8294 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 961 | 8.944243680337374 | -0.830023 | -24.4069 | 3 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 958 | 9.288348351619724 | -0.832583 | -21.0199 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 774 | 8.31909033934569 | -0.787048 | -24.7493 | 1 | 14 | 13 | 0.68 | 0.00 | - | yes | Open |
| 1521 | 8.758434517595909 | -0.691866 | -19.5138 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 770 | 8.960850695797632 | -0.956826 | -26.5786 | 1 | 13 | 12 | 0.63 | 0.00 | - | yes | Open |
| 2298 | 9.522546551421629 | -0.93625 | -27.0964 | 4 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 771 | 9.763341147940448 | -0.901756 | -23.9196 | 2 | 14 | 13 | 0.68 | 0.00 | - | yes | Open |
| 1520 | 10.05211856012855 | -0.688802 | -19.7515 | 10 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2300 | 10.420028469361384 | -0.967058 | -25.9968 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2301 | 10.483720617878864 | -0.919382 | -27.4097 | 4 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 962 | 12.71328158612714 | -0.692733 | -19.3747 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2302 | 13.082441100512261 | -0.953077 | -25.7443 | 5 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 960 | 13.762167842419784 | -0.636862 | -17.1413 | 7 | 20 | 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
-21.609kcal/mol
Ligand efficiency (LE)
-0.7451kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.113
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
434.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.49
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
63.34kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
58.58kcal/mol
Minimised FF energy
-4.76kcal/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.