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
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.642 kcal/mol/HA)
✓ Good fit quality (FQ -6.20)
✓ Strong H-bond network (6 bonds)
✗ Very high strain energy (26.6 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-19.275
kcal/mol
LE
-0.642
kcal/mol/HA
Fit Quality
-6.20
FQ (Leeson)
HAC
30
heavy atoms
MW
459
Da
LogP
4.59
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 26.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 20
π–π 3
Clashes 6
Severe clashes 2
| Final rank | 6.44328894203041 | Score | -19.2746 |
|---|---|---|---|
| Inter norm | -0.762319 | Intra norm | 0.119831 |
| Top1000 | no | Excluded | yes |
| Contacts | 15 | H-bonds | 6 |
| Artifact reason | excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 27.1 | ||
| Residues | A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS244;A:MET233;A:NDP302;A:PHE113;A:TYR191;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 | 11 | Native recall | 0.58 |
| Jaccard | 0.48 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2015 | 3.4682060112592965 | -0.545333 | -14.9021 | 4 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1120 | 3.643947498485026 | -0.839972 | -24.243 | 2 | 13 | 12 | 0.63 | 0.00 | - | no | Open |
| 1271 | 4.1939269832523465 | -0.927956 | -25.2362 | 2 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1983 | 4.78942812688077 | -0.886151 | -21.9132 | 8 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1985 | 6.003412359709169 | -0.76761 | -19.0395 | 12 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1272 | 4.855860591429698 | -0.931254 | -28.2839 | 3 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2013 | 5.698126131080314 | -0.65996 | -17.4537 | 6 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1121 | 6.44328894203041 | -0.762319 | -19.2746 | 6 | 15 | 11 | 0.58 | 0.00 | - | yes | Current |
| 2014 | 8.731483174774025 | -0.586029 | -12.7625 | 9 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1122 | 8.790750180079192 | -0.786824 | -21.257 | 6 | 13 | 12 | 0.63 | 0.20 | - | yes | Open |
| 1270 | 9.483131774761153 | -1.19533 | -34.8331 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1984 | 11.040485967616378 | -0.80145 | -22.2689 | 10 | 14 | 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
-19.275kcal/mol
Ligand efficiency (LE)
-0.6425kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.198
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
458.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.59
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
26.65kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
37.48kcal/mol
Minimised FF energy
10.83kcal/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.