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 (-0.513 kcal/mol/HA)
✓ Good fit quality (FQ -4.90)
✗ Very high strain energy (25.2 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-14.881
kcal/mol
LE
-0.513
kcal/mol/HA
Fit Quality
-4.90
FQ (Leeson)
HAC
29
heavy atoms
MW
428
Da
LogP
4.13
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 25.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 18
π–π 4
Clashes 6
Severe clashes 0
⚠ 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 4.13
H-bonds 2
Exposed fragments:
phenyl (6/6 atoms exposed)phenyl (3/5 atoms exposed)
| Final rank | 3.6035711837592688 | Score | -14.8813 |
|---|---|---|---|
| Inter norm | -0.692876 | Intra norm | 0.179727 |
| Top1000 | no | Excluded | no |
| Contacts | 11 | H-bonds | 2 |
| Artifact reason | geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 25.2 | ||
| Residues | A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;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 | 11 | Native recall | 0.58 |
| Jaccard | 0.58 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 370 | 2.3383136773503708 | -0.872658 | -23.5022 | 2 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1454 | 3.196696243841163 | -0.754096 | -20.3144 | 1 | 13 | 12 | 0.63 | 0.20 | - | no | Open |
| 1453 | 3.6035711837592688 | -0.692876 | -14.8813 | 2 | 11 | 11 | 0.58 | 0.00 | - | no | Current |
| 513 | 3.9819855414167846 | -0.770045 | -22.0967 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 397 | 5.290306243752046 | -0.779382 | -19.7942 | 3 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1847 | 5.4312798056880816 | -0.874831 | -22.5239 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 512 | 9.10946685161051 | -0.785602 | -19.0233 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 396 | 55.739825177777384 | -0.776563 | -17.428 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 369 | 57.473277396142976 | -1.07679 | -20.459 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1846 | 58.78976647395454 | -0.768065 | -20.3155 | 3 | 15 | 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
-14.881kcal/mol
Ligand efficiency (LE)
-0.5131kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.898
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
427.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.13
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
25.24kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
69.61kcal/mol
Minimised FF energy
44.37kcal/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.