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 (-0.642 kcal/mol/HA)
✓ Good fit quality (FQ -6.31)
✗ High strain energy (18.6 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-20.538
kcal/mol
LE
-0.642
kcal/mol/HA
Fit Quality
-6.31
FQ (Leeson)
HAC
32
heavy atoms
MW
434
Da
LogP
1.79
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 18.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 22
π–π 2
Clashes 7
Severe clashes 0
| Final rank | 4.700381796752435 | Score | -20.5377 |
|---|---|---|---|
| Inter norm | -0.709831 | Intra norm | 0.0680295 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 1 |
| Artifact reason | geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 24.4 | ||
| Residues | A:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO115;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: permissive.
| 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 | 0.68 | 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: permissive. 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 227 | 3.090919084580706 | -0.843283 | -24.9022 | 0 | 14 | 13 | 0.68 | 0.00 | - | no | Open |
| 228 | 3.1249116568994473 | -0.74783 | -21.0448 | 1 | 13 | 13 | 0.68 | 0.20 | - | no | Open |
| 225 | 3.449427537143618 | -0.852181 | -24.7488 | 0 | 14 | 13 | 0.68 | 0.00 | - | no | Open |
| 772 | 3.6113024342651276 | -0.816792 | -20.7917 | 1 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 770 | 3.967268402506456 | -0.790613 | -22.8456 | 1 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 563 | 4.202133372054901 | -0.80525 | -20.0936 | 1 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 226 | 4.700381796752435 | -0.709831 | -20.5377 | 1 | 13 | 13 | 0.68 | 0.20 | - | no | Current |
| 735 | 4.73947378099432 | -0.485496 | -15.4492 | 1 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 771 | 5.477562172567048 | -0.738956 | -21.9967 | 2 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 734 | 5.692473603837164 | -0.642812 | -18.3608 | 3 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 769 | 7.236320426972913 | -0.75346 | -20.2816 | 2 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 733 | 8.091788699992371 | -0.671206 | -19.4104 | 4 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 731 | 8.533513795265113 | -0.636863 | -18.4995 | 3 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 229 | 9.063822451662077 | -0.640761 | -19.3963 | 0 | 11 | 10 | 0.53 | 0.00 | - | yes | Open |
| 732 | 9.385833709974401 | -0.613736 | -17.0761 | 3 | 11 | 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
-20.538kcal/mol
Ligand efficiency (LE)
-0.6418kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.312
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
32HA
Physicochemical properties
Molecular weight
433.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.79
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
18.64kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
84.65kcal/mol
Minimised FF energy
66.00kcal/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.