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
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.768 kcal/mol/HA)
✓ Good fit quality (FQ -6.89)
✓ Good H-bonds (3 bonds)
✗ High strain energy (13.7 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-18.442
kcal/mol
LE
-0.768
kcal/mol/HA
Fit Quality
-6.89
FQ (Leeson)
HAC
24
heavy atoms
MW
343
Da
LogP
3.53
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 13.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 12
π–π 2
Clashes 7
Severe clashes 1
⚠ 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 3.53
H-bonds 3
Exposed fragments:
phenyl (6/6 atoms exposed)
| Final rank | 4.54715210133792 | Score | -18.442 |
|---|---|---|---|
| Inter norm | -0.936536 | Intra norm | 0.16812 |
| Top1000 | no | Excluded | yes |
| Contacts | 13 | H-bonds | 3 |
| Artifact reason | excluded; geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 13.6 | ||
| Residues | A:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:SER227;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 | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1085 | 3.359753612037696 | -0.744035 | -33.7684 | 0 | 12 | 11 | 0.58 | 0.00 | - | no | Open |
| 1084 | 3.6964274695136785 | -1.01986 | -41.1289 | 0 | 14 | 13 | 0.68 | 0.00 | - | no | Open |
| 1089 | 4.0110527975039005 | -0.698038 | -11.6276 | 0 | 13 | 12 | 0.63 | 0.00 | - | no | Open |
| 1081 | 6.877864207759705 | -0.702507 | -7.65221 | 2 | 12 | 12 | 0.63 | 0.00 | - | no | Open |
| 1086 | 4.54715210133792 | -0.936536 | -18.442 | 3 | 13 | 13 | 0.68 | 0.00 | - | yes | Current |
| 1082 | 4.5504073924947335 | -1.04565 | -21.6751 | 2 | 12 | 12 | 0.63 | 0.00 | - | yes | Open |
| 1088 | 4.72320468939807 | -0.948376 | -19.6837 | 3 | 12 | 12 | 0.63 | 0.00 | - | yes | Open |
| 1080 | 4.83042990372482 | -0.946502 | -17.5927 | 3 | 11 | 11 | 0.58 | 0.00 | - | yes | Open |
| 1087 | 5.8246081240266685 | -0.654434 | -12.4506 | 0 | 11 | 11 | 0.58 | 0.00 | - | yes | Open |
| 1083 | 10.295575461154481 | -0.730822 | -2.3908 | 4 | 12 | 11 | 0.58 | 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
-18.442kcal/mol
Ligand efficiency (LE)
-0.7684kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.886
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
342.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.53
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
13.68kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
53.04kcal/mol
Minimised FF energy
39.36kcal/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.