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 (-0.574 kcal/mol/HA)
✓ Good fit quality (FQ -5.64)
✗ Very high strain energy (20.6 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-18.363
kcal/mol
LE
-0.574
kcal/mol/HA
Fit Quality
-5.64
FQ (Leeson)
HAC
32
heavy atoms
MW
437
Da
LogP
5.43
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 20.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 1
Clashes 10
Severe clashes 2
| Final rank | 56.96650427711302 | Score | -18.3634 |
|---|---|---|---|
| Inter norm | -0.517031 | Intra norm | -0.0568258 |
| Top1000 | no | Excluded | yes |
| Contacts | 14 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 9 clashes; 2 protein clashes | ||
| Residues | A:ARG17;A:ASP232;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL230;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 | 0.65 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 868 | 3.5899935360760904 | -0.587943 | -19.5836 | 1 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 430 | 3.6730768025336427 | -0.648475 | -22.4573 | 0 | 12 | 12 | 0.63 | 0.00 | - | no | Open |
| 434 | 3.8709294126249354 | -0.702718 | -24.6734 | 0 | 13 | 13 | 0.68 | 0.00 | - | no | Open |
| 875 | 4.415409030906146 | -0.6509 | -21.8731 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 432 | 4.460597765061666 | -0.595094 | -19.8549 | 0 | 13 | 12 | 0.63 | 0.00 | - | no | Open |
| 433 | 54.76271036963004 | -0.532118 | -19.6827 | 1 | 14 | 13 | 0.68 | 0.00 | - | no | Open |
| 870 | 5.543375251825879 | -0.682781 | -18.1943 | 4 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 435 | 54.23007379079228 | -0.361826 | -15.4193 | 0 | 10 | 9 | 0.47 | 0.00 | - | yes | Open |
| 873 | 55.465374168837684 | -0.716668 | -23.7105 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 874 | 55.54790953479087 | -0.56416 | -18.2844 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 431 | 55.69995574935528 | -0.261578 | -11.5348 | 2 | 9 | 8 | 0.42 | 0.00 | - | yes | Open |
| 871 | 56.36757035672504 | -0.843507 | -28.1045 | 4 | 14 | 1 | 0.05 | 0.00 | - | yes | Open |
| 437 | 56.96650427711302 | -0.517031 | -18.3634 | 1 | 14 | 13 | 0.68 | 0.00 | - | yes | Current |
| 869 | 57.0878854205966 | -0.676253 | -24.8343 | 4 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 436 | 57.408945431658886 | -0.366468 | -14.4557 | 1 | 15 | 13 | 0.68 | 0.00 | - | yes | Open |
| 872 | 60.34202341040472 | -0.850516 | -26.2788 | 4 | 22 | 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
-18.363kcal/mol
Ligand efficiency (LE)
-0.5739kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.643
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
32HA
Physicochemical properties
Molecular weight
436.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.43
Lipinski: ≤ 5
Rotatable bonds
2
Conformational strain (MMFF94s)
Strain energy (ΔE)
20.65kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
97.96kcal/mol
Minimised FF energy
77.31kcal/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.