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 (-0.477 kcal/mol/HA)
✓ Good fit quality (FQ -4.96)
✗ Very high strain energy (25.9 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-18.620
kcal/mol
LE
-0.477
kcal/mol/HA
Fit Quality
-4.96
FQ (Leeson)
HAC
39
heavy atoms
MW
521
Da
LogP
4.28
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 25.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 2
Clashes 9
Severe clashes 0
| Final rank | 6.542855224853782 | Score | -18.6204 |
|---|---|---|---|
| Inter norm | -0.575893 | Intra norm | 0.0984469 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 1 |
| Artifact reason | geometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 25.1 | ||
| Residues | A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:VAL116 | ||
Protein summary
200 residues
| Protein target | T02 | Atoms | 3128 |
|---|---|---|---|
| Residues | 200 | Chains | 2 |
| Residue summary | LYS:374; LEU:361; GLU:240; VAL:224; ARG:192; PHE:180; ILE:171; PRO:168; ASN:140; SER:132; TYR:126; GLN:119; ASP:108; MET:102; THR:98; GLY:91 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 5SD8 | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 5 |
| IFP residues | A:ALA10; A:ASN65; A:ASP22; A:GLN36; A:GLU31; A:GLY117; A:GLY21; A:ILE61; A:ILE8; A:LEU23; A:LEU68; A:NAP201; A:PHE32; A:PHE35; A:PRO62; A:SER60; A:THR137; A:THR57; A:TYR122; A:VAL116; A:VAL9 | ||
| Current overlap | 14 | Native recall | 0.67 |
| Jaccard | 0.58 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.20 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1032 | 4.779894241476925 | -0.391908 | -15.4915 | 0 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 1035 | 4.884459982227857 | -0.42166 | -17.3606 | 1 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1033 | 4.935440840789299 | -0.522585 | -19.8432 | 1 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 2324 | 5.0988289089753005 | -0.63391 | -24.1535 | 1 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2322 | 6.311797843255009 | -0.554244 | -19.9221 | 0 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1682 | 6.402726000137381 | -0.5317 | -22.5281 | 0 | 16 | 13 | 0.62 | 0.00 | - | no | Open |
| 2319 | 6.40471269480329 | -0.529018 | -20.8977 | 1 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1673 | 6.542855224853782 | -0.575893 | -18.6204 | 1 | 17 | 14 | 0.67 | 0.20 | - | no | Current |
| 2317 | 6.649054485267115 | -0.583453 | -22.7874 | 0 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2318 | 6.736825947792454 | -0.602251 | -22.9774 | 1 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1674 | 6.913119514944365 | -0.724263 | -29.8842 | 0 | 18 | 18 | 0.86 | 0.00 | - | no | Open |
| 1679 | 7.263041957942301 | -0.629333 | -17.315 | 0 | 19 | 15 | 0.71 | 0.00 | - | no | Open |
| 1683 | 9.50584659817203 | -0.641597 | -24.5471 | 2 | 20 | 17 | 0.81 | 0.00 | - | no | Open |
| 1034 | 54.4562490105104 | -0.504506 | -19.0826 | 1 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1681 | 57.056753835865344 | -0.580664 | -21.0867 | 0 | 20 | 18 | 0.86 | 0.00 | - | no | Open |
| 2325 | 6.259075561118691 | -0.550645 | -20.9188 | 0 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1676 | 7.619376513838798 | -0.696751 | -25.7526 | 1 | 20 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1028 | 54.99995470862811 | -0.44262 | -17.4707 | 1 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1029 | 55.55046265557252 | -0.429601 | -17.4997 | 1 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1030 | 55.840456241004816 | -0.448777 | -15.8106 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1684 | 55.87438058324825 | -0.744747 | -28.4625 | 1 | 20 | 17 | 0.81 | 0.20 | - | yes | Open |
| 2326 | 55.90171153322916 | -0.502176 | -19.6651 | 1 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2321 | 56.429006372088494 | -0.555841 | -20.4618 | 1 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1031 | 56.78415963814338 | -0.618458 | -23.1412 | 1 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2316 | 56.89755086717972 | -0.566938 | -18.3575 | 2 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2320 | 57.697893052268974 | -0.576775 | -21.1593 | 0 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1678 | 58.66633663037717 | -0.548587 | -22.9846 | 0 | 16 | 12 | 0.57 | 0.00 | - | yes | Open |
| 1680 | 59.398385142059226 | -0.549451 | -17.9519 | 0 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1675 | 59.475709017597374 | -0.595804 | -22.8461 | 0 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 2323 | 59.56139120434664 | -0.605955 | -21.8984 | 1 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2327 | 60.21528068694311 | -0.451076 | -16.4022 | 3 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1677 | 60.590650825275965 | -0.673009 | -22.7938 | 1 | 19 | 16 | 0.76 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-18.620kcal/mol
Ligand efficiency (LE)
-0.4774kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.955
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
39HA
Physicochemical properties
Molecular weight
520.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.28
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
25.91kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
136.16kcal/mol
Minimised FF energy
110.26kcal/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.