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 (-0.880 kcal/mol/HA)
✓ Good fit quality (FQ -8.40)
✗ Very high strain energy (25.3 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-25.519
kcal/mol
LE
-0.880
kcal/mol/HA
Fit Quality
-8.40
FQ (Leeson)
HAC
29
heavy atoms
MW
438
Da
LogP
2.54
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 25.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 23
π–π 3
Clashes 5
Severe clashes 1
| Final rank | 5.106033026370598 | Score | -25.5191 |
|---|---|---|---|
| Inter norm | -0.855947 | Intra norm | -0.0240218 |
| Top1000 | no | Excluded | yes |
| Contacts | 14 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 25.3 | ||
| Residues | A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO234;A:TYR191;A:TYR194;A:VAL230;A:VAL237;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 | 12 | Native recall | 0.63 |
| Jaccard | 0.57 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1442 | 3.4035685731313396 | -0.699217 | -20.3472 | 5 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 690 | 4.166677631370432 | -0.845357 | -25.7673 | 0 | 14 | 12 | 0.63 | 0.00 | - | no | Open |
| 2154 | 5.079344793313566 | -0.862586 | -24.6089 | 2 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 2156 | 5.245054044339124 | -0.839966 | -24.9684 | 2 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2882 | 5.29001000847853 | -0.751606 | -24.1947 | 1 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1261 | 5.636507202051849 | -0.744188 | -20.9291 | 9 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1113 | 6.731353583884042 | -0.721886 | -21.5775 | 6 | 14 | 1 | 0.05 | 0.00 | - | no | Open |
| 689 | 5.106033026370598 | -0.855947 | -25.5191 | 1 | 14 | 12 | 0.63 | 0.20 | - | yes | Current |
| 2153 | 6.31214821199589 | -0.897136 | -28.8563 | 2 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2157 | 6.333224029723648 | -0.926537 | -24.8747 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2155 | 6.514953289611458 | -0.850221 | -23.7231 | 1 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1443 | 6.650765963609981 | -0.759293 | -21.2289 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1114 | 8.21927817028735 | -0.940207 | -27.295 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2881 | 8.29349690404342 | -0.868419 | -24.2502 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1445 | 8.404902860284816 | -0.737493 | -19.9434 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1112 | 8.923719197533764 | -0.681888 | -18.7626 | 5 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1444 | 8.986734609341338 | -0.679317 | -16.716 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1260 | 9.75418497111321 | -0.696264 | -19.6386 | 11 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1446 | 10.208036033329622 | -0.653728 | -21.1612 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1111 | 11.566036702414712 | -0.780764 | -20.2522 | 1 | 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
-25.519kcal/mol
Ligand efficiency (LE)
-0.8800kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.400
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
437.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.54
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
25.32kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-7.86kcal/mol
Minimised FF energy
-33.18kcal/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.