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 (-0.602 kcal/mol/HA)
✓ Good fit quality (FQ -6.16)
✗ Very high strain energy (33.3 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-22.259
kcal/mol
LE
-0.602
kcal/mol/HA
Fit Quality
-6.16
FQ (Leeson)
HAC
37
heavy atoms
MW
502
Da
LogP
3.00
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 33.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 3
Clashes 11
Severe clashes 3
| Final rank | 59.620985806437545 | Score | -22.2592 |
|---|---|---|---|
| Inter norm | -0.584527 | Intra norm | -0.0170721 |
| Top1000 | no | Excluded | yes |
| Contacts | 20 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 16 clashes; 3 protein clashes | ||
| Residues | A:ALA10;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:PRO62;A:SER60;A:TRP25;A:TYR122;A:VAL116;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 | 18 | Native recall | 0.86 |
| Jaccard | 0.78 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1297 | 6.078439631612633 | -0.615358 | -22.0923 | 1 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1294 | 6.100757459920806 | -0.523507 | -19.7323 | 1 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1118 | 6.220503646817754 | -0.544897 | -21.187 | 0 | 16 | 11 | 0.52 | 0.00 | - | no | Open |
| 1298 | 6.245154298051792 | -0.569545 | -17.0948 | 1 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1292 | 7.137387040717144 | -0.531533 | -16.457 | 0 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1117 | 5.946544822149362 | -0.672551 | -20.6373 | 0 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1293 | 8.816230175053057 | -0.64054 | -23.1001 | 3 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1120 | 9.033571754531614 | -0.589604 | -20.7383 | 0 | 17 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1299 | 9.934944646983363 | -0.578492 | -20.2526 | 1 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1119 | 59.620985806437545 | -0.584527 | -22.2592 | 1 | 20 | 18 | 0.86 | 0.00 | - | yes | Current |
| 1296 | 60.07029067706346 | -0.580506 | -19.8332 | 2 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1295 | 61.00294036267002 | -0.538252 | -19.2875 | 2 | 16 | 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
-22.259kcal/mol
Ligand efficiency (LE)
-0.6016kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.159
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
37HA
Physicochemical properties
Molecular weight
501.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.00
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
33.29kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
146.07kcal/mol
Minimised FF energy
112.78kcal/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.