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 (-0.462 kcal/mol/HA)
✓ Good fit quality (FQ -4.73)
✗ Very high strain energy (37.9 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-17.104
kcal/mol
LE
-0.462
kcal/mol/HA
Fit Quality
-4.73
FQ (Leeson)
HAC
37
heavy atoms
MW
564
Da
LogP
4.66
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 37.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 4
Clashes 6
Severe clashes 0
| Final rank | 5.811189820774283 | Score | -17.1037 |
|---|---|---|---|
| Inter norm | -0.605173 | Intra norm | 0.14291 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 1 |
| Artifact reason | geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 48.6 | ||
| Residues | A:ARG17;A:ASP232;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO234;A:SER111;A:SER227;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: 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 | 14 | Native recall | 0.74 |
| Jaccard | 0.67 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2185 | 4.617117067717318 | -0.847446 | -31.975 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1849 | 5.269947627283404 | -0.593022 | -19.1358 | 0 | 16 | 14 | 0.74 | 0.00 | - | no | Open |
| 3813 | 5.410275071202379 | -0.565627 | -17.5344 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1848 | 5.64038689568785 | -0.536067 | -14.7344 | 0 | 16 | 14 | 0.74 | 0.00 | - | no | Open |
| 1850 | 5.811189820774283 | -0.605173 | -17.1037 | 1 | 16 | 14 | 0.74 | 0.20 | - | no | Current |
| 2186 | 5.881064510387534 | -0.703871 | -18.0192 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2446 | 6.380252896002224 | -0.712573 | -19.4716 | 5 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 2184 | 6.606274079851241 | -0.798282 | -30.089 | 9 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1847 | 6.734548808830827 | -0.576622 | -20.2703 | 1 | 16 | 14 | 0.74 | 0.00 | - | no | Open |
| 2745 | 6.771596061920928 | -0.425724 | -16.3316 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 3683 | 6.951951932028049 | -0.584715 | -22.2658 | 6 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2447 | 7.581570665179426 | -0.731722 | -25.7604 | 5 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 3814 | 8.37943660066671 | -0.639685 | -21.4319 | 4 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 3812 | 6.839921912881695 | -0.645289 | -22.1086 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2744 | 7.099607661424406 | -0.471525 | -14.8193 | 3 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2742 | 8.247555688058881 | -0.473772 | -16.378 | 2 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2187 | 8.336275010997197 | -0.860678 | -32.0683 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2743 | 8.65378916224321 | -0.469146 | -17.7565 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3811 | 9.065605080217004 | -0.544048 | -19.2946 | 2 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3682 | 9.950985681777848 | -0.566112 | -17.1046 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3680 | 11.208725213790505 | -0.568415 | -19.1588 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3681 | 11.728978368978934 | -0.65572 | -22.113 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2444 | 15.034220722457952 | -0.67161 | -24.5035 | 9 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2445 | 16.194271199385128 | -0.722677 | -22.1279 | 8 | 19 | 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
-17.104kcal/mol
Ligand efficiency (LE)
-0.4623kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.733
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
37HA
Physicochemical properties
Molecular weight
564.1Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.66
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
37.87kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
18.74kcal/mol
Minimised FF energy
-19.13kcal/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.