Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
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Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.548 kcal/mol/HA)
✓ Good fit quality (FQ -5.44)
✓ Strong H-bond network (7 bonds)
✗ Very high strain energy (25.2 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-18.084
kcal/mol
LE
-0.548
kcal/mol/HA
Fit Quality
-5.44
FQ (Leeson)
HAC
33
heavy atoms
MW
457
Da
LogP
3.92
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 25.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 7
Hydrophobic 18
π–π 5
Clashes 12
Severe clashes 3
⚠ Hydrophobic exposure 35%
Partial hydrophobic solvent exposure
35% of hydrophobic surface appears solvent-exposed (7/20 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 20
Buried (contacted) 13
Exposed 7
LogP 3.92
H-bonds 7
Exposed fragments:
phenyl (6/6 atoms exposed)aliphatic chain/group (1 atom exposed)
| Final rank | 10.416633230013058 | Score | -18.0835 |
|---|---|---|---|
| Inter norm | -0.558836 | Intra norm | 0.0108502 |
| Top1000 | no | Excluded | yes |
| Contacts | 15 | H-bonds | 7 |
| Artifact reason | excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 27.8 | ||
| Residues | A:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:SER112;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 | 15 | Native recall | 0.79 |
| Jaccard | 0.79 | RMSD | - |
| H-bond strict | 3 | Strict recall | 0.50 |
| H-bond same residue+role | 2 | Role recall | 0.40 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 897 | 5.53811197605785 | -0.625265 | -15.9527 | 4 | 12 | 12 | 0.63 | 0.40 | - | no | Open |
| 1701 | 6.218606625679716 | -0.589 | -15.9327 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1302 | 6.470102764328849 | -0.729731 | -21.0126 | 6 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1154 | 6.558393565003106 | -0.954204 | -27.78 | 7 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1156 | 7.85978010280971 | -0.915875 | -27.2689 | 5 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 1151 | 8.945918274633572 | -0.972896 | -25.7285 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1702 | 7.206234642980627 | -0.569592 | -10.953 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1705 | 7.405579087531156 | -0.590684 | -10.5833 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1300 | 7.659985865325133 | -0.783145 | -26.223 | 11 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1153 | 8.210054665774791 | -0.87117 | -26.2586 | 8 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1152 | 8.582389869685048 | -0.904738 | -25.3038 | 12 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1706 | 8.80232087381207 | -0.617411 | -17.6499 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1297 | 8.941772138479958 | -0.881279 | -26.9132 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1155 | 9.12540327366498 | -0.844638 | -21.035 | 4 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 901 | 9.52985094404211 | -0.602101 | -15.3011 | 9 | 11 | 11 | 0.58 | 0.40 | - | yes | Open |
| 899 | 10.416633230013058 | -0.558836 | -18.0835 | 7 | 15 | 15 | 0.79 | 0.40 | - | yes | Current |
| 1299 | 10.423180365678041 | -0.725287 | -13.9931 | 12 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1301 | 10.637110262895824 | -0.891439 | -22.0875 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1704 | 11.068475813422337 | -0.619822 | -10.8087 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1298 | 11.280915198790206 | -0.753502 | -15.0852 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 900 | 11.404806029538733 | -0.651046 | -17.2327 | 6 | 11 | 11 | 0.58 | 0.20 | - | yes | Open |
| 1703 | 11.964540230823818 | -0.522026 | -9.00449 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 898 | 12.179781502714734 | -0.557501 | -11.6164 | 8 | 14 | 14 | 0.74 | 0.40 | - | yes | Open |
| 896 | 12.773703348126334 | -0.682652 | -16.3925 | 8 | 14 | 14 | 0.74 | 0.40 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-18.084kcal/mol
Ligand efficiency (LE)
-0.5480kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.437
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
457.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.92
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
25.18kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
92.96kcal/mol
Minimised FF energy
67.78kcal/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.