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 (-0.552 kcal/mol/HA)
✓ Good fit quality (FQ -5.57)
✗ Very high strain energy (29.9 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-19.335
kcal/mol
LE
-0.552
kcal/mol/HA
Fit Quality
-5.57
FQ (Leeson)
HAC
35
heavy atoms
MW
475
Da
LogP
2.77
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 29.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 2
Clashes 11
Severe clashes 1
| Final rank | 57.58696093524178 | Score | -19.3347 |
|---|---|---|---|
| Inter norm | -0.648825 | Intra norm | 0.096405 |
| Top1000 | no | Excluded | yes |
| Contacts | 22 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 16 clashes; 1 protein clash | ||
| Residues | A:ALA10;A:ARG29;A:ARG71;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:TRP25;A:VAL9 | ||
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 | 17 | Native recall | 0.81 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1300 | 4.555857565094415 | -0.60493 | -19.907 | 1 | 18 | 17 | 0.81 | 0.00 | - | no | Open |
| 1344 | 4.9799483296797655 | -0.601428 | -21.9741 | 0 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 1297 | 5.244466538905405 | -0.500449 | -17.0248 | 0 | 14 | 9 | 0.43 | 0.00 | - | no | Open |
| 1303 | 5.637321520904174 | -0.662306 | -13.6507 | 1 | 20 | 18 | 0.86 | 0.00 | - | no | Open |
| 1301 | 5.726610762635013 | -0.523042 | -15.422 | 0 | 13 | 13 | 0.62 | 0.00 | - | no | Open |
| 1338 | 6.047136029653834 | -0.679113 | -20.7976 | 1 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1341 | 6.337101594940998 | -0.600904 | -16.184 | 1 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1304 | 6.468472890150392 | -0.625835 | -18.5876 | 0 | 18 | 16 | 0.76 | 0.00 | - | no | Open |
| 1295 | 6.747113878668843 | -0.710131 | -21.8836 | 1 | 20 | 18 | 0.86 | 0.00 | - | no | Open |
| 1340 | 55.16938544266331 | -0.569329 | -14.2791 | 2 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1339 | 55.50035050122407 | -0.717686 | -13.743 | 2 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 1308 | 55.82020903503072 | -0.679444 | -12.4578 | 1 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 1306 | 56.09400295700925 | -0.587279 | -16.4634 | 1 | 20 | 18 | 0.86 | 0.20 | - | no | Open |
| 1299 | 56.252858993048164 | -0.630877 | -19.44 | 1 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1343 | 56.58171206767925 | -0.593117 | -18.7324 | 0 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1296 | 56.75508483750029 | -0.605185 | -18.341 | 0 | 18 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1293 | 57.41876212549005 | -0.516353 | -15.6478 | 0 | 13 | 13 | 0.62 | 0.00 | - | yes | Open |
| 1298 | 57.58696093524178 | -0.648825 | -19.3347 | 1 | 22 | 17 | 0.81 | 0.00 | - | yes | Current |
| 1294 | 57.624361680316774 | -0.442974 | -15.843 | 0 | 16 | 13 | 0.62 | 0.00 | - | yes | Open |
| 1305 | 57.904867024689636 | -0.597529 | -14.2795 | 0 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1307 | 57.9524792571854 | -0.603131 | -18.7156 | 1 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1337 | 58.25014671994387 | -0.608506 | -19.1334 | 1 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1342 | 58.62815423115328 | -0.666167 | -20.1895 | 3 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1302 | 59.27704030738866 | -0.465251 | -15.6072 | 0 | 16 | 12 | 0.57 | 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
-19.335kcal/mol
Ligand efficiency (LE)
-0.5524kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.572
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
474.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.77
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
29.92kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
135.15kcal/mol
Minimised FF energy
105.23kcal/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.