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 (-1.044 kcal/mol/HA)
✓ Good fit quality (FQ -9.74)
✓ Good H-bonds (4 bonds)
✗ High strain energy (11.4 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-28.178
kcal/mol
LE
-1.044
kcal/mol/HA
Fit Quality
-9.74
FQ (Leeson)
HAC
27
heavy atoms
MW
420
Da
LogP
4.26
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 11.4 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 19
π–π 3
Clashes 10
Severe clashes 0
| Final rank | 4.497574588487158 | Score | -28.1784 |
|---|---|---|---|
| Inter norm | -1.08225 | Intra norm | 0.0386005 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 4 |
| Artifact reason | geometry warning; 11 clashes; 10 protein contact clashes | ||
| Residues | A:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS244;A:NDP302;A:PHE113;A:TYR194;A:TYR283;A:VAL237;D:ALA288;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 | 10 | Native recall | 0.53 |
| Jaccard | 0.43 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 950 | 4.497574588487158 | -1.08225 | -28.1784 | 4 | 14 | 10 | 0.53 | 0.20 | - | no | Current |
| 887 | 4.87754699441802 | -1.04448 | -26.2325 | 5 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 949 | 4.9518219212470145 | -0.661681 | -23.4347 | 1 | 9 | 9 | 0.47 | 0.20 | - | no | Open |
| 951 | 6.553069217972955 | -0.520136 | -11.4995 | 2 | 11 | 8 | 0.42 | 0.00 | - | yes | Open |
| 948 | 6.630888973890333 | -0.977654 | -38.2013 | 3 | 10 | 9 | 0.47 | 0.20 | - | yes | Open |
| 886 | 7.422072404975084 | -1.13848 | -38.799 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 888 | 8.654146436207444 | -1.21241 | -29.8201 | 9 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 885 | 10.110017013215636 | -1.16629 | -42.7328 | 11 | 17 | 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
-28.178kcal/mol
Ligand efficiency (LE)
-1.0436kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.737
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
419.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.26
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
11.40kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
55.65kcal/mol
Minimised FF energy
44.24kcal/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.