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.
✓ Strong H-bond network (6 bonds)
✗ Very high strain energy (47.9 kcal/mol)
✗ Poor LE (-0.009 kcal/mol/HA)
✗ Poor fit quality (FQ -0.10)
✗ Geometry warnings
ℹ SASA not computed
Score
-0.519
kcal/mol
LE
-0.009
kcal/mol/HA
Fit Quality
-0.10
FQ (Leeson)
HAC
58
heavy atoms
MW
823
Da
LogP
0.27
cLogP
Overall: Likely artefact or unreliable pose
Binding evidence: weak
Native-like contacts: strong
Ligand efficiency: weak
Geometry reliability: low
Reason: geometry warning, clashes, strain 47.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 24
π–π 1
Clashes 10
Severe clashes 1
| Final rank | 58.770600950025774 | Score | -0.519409 |
|---|---|---|---|
| Inter norm | -0.389059 | Intra norm | 0.380099 |
| Top1000 | no | Excluded | yes |
| Contacts | 16 | H-bonds | 6 |
| Artifact reason | excluded; geometry warning; 21 clashes; 1 protein clash; high raw intra | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:GLU31;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 | 13 | Native recall | 0.62 |
| Jaccard | 0.54 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 371 | 12.07966259133659 | -0.303826 | 12.7426 | 4 | 20 | 16 | 0.76 | 0.20 | - | no | Open |
| 364 | 10.700713840325998 | -0.280321 | -6.51466 | 5 | 17 | 14 | 0.67 | 0.00 | - | yes | Open |
| 374 | 10.74549312739154 | -0.317175 | -4.14822 | 4 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 370 | 58.499452820207246 | -0.262113 | 6.60063 | 6 | 23 | 18 | 0.86 | 0.20 | - | yes | Open |
| 361 | 58.770600950025774 | -0.389059 | -0.519409 | 6 | 16 | 13 | 0.62 | 0.20 | - | yes | Current |
| 367 | 59.75725312034956 | -0.339947 | -20.3222 | 8 | 17 | 14 | 0.67 | 0.20 | - | yes | Open |
| 360 | 59.81246926598813 | -0.421502 | -0.157324 | 3 | 24 | 17 | 0.81 | 0.20 | - | yes | Open |
| 357 | 59.904211056420195 | -0.338061 | -12.2988 | 7 | 17 | 14 | 0.67 | 0.20 | - | yes | Open |
| 376 | 61.245461454346625 | -0.232377 | 3.15961 | 3 | 19 | 15 | 0.71 | 0.20 | - | yes | Open |
| 366 | 61.31274073366522 | -0.355319 | -3.64314 | 3 | 22 | 18 | 0.86 | 0.20 | - | yes | Open |
| 356 | 61.40097881920791 | -0.36586 | -10.9336 | 5 | 19 | 13 | 0.62 | 0.20 | - | yes | Open |
| 359 | 61.48516176224802 | -0.403851 | -8.75094 | 4 | 20 | 17 | 0.81 | 0.20 | - | yes | Open |
| 377 | 61.51173990074728 | -0.297892 | -8.78728 | 6 | 20 | 17 | 0.81 | 0.20 | - | yes | Open |
| 368 | 61.7109151100752 | -0.335379 | 20.4432 | 7 | 23 | 17 | 0.81 | 0.20 | - | yes | Open |
| 375 | 62.124241444784914 | -0.312453 | -7.35549 | 4 | 14 | 10 | 0.48 | 0.00 | - | yes | Open |
| 369 | 62.47825356073588 | -0.310422 | -3.44447 | 4 | 21 | 16 | 0.76 | 0.20 | - | yes | Open |
| 363 | 63.31816497785984 | -0.278661 | -14.8351 | 6 | 18 | 13 | 0.62 | 0.20 | - | yes | Open |
| 358 | 64.74757211702781 | -0.328929 | 14.9784 | 4 | 24 | 18 | 0.86 | 0.20 | - | yes | Open |
| 362 | 64.80846384080228 | -0.256903 | 11.2993 | 5 | 21 | 17 | 0.81 | 0.20 | - | yes | Open |
| 365 | 65.33790998459783 | -0.29804 | 28.9055 | 8 | 20 | 15 | 0.71 | 0.20 | - | yes | Open |
| 373 | 65.54101327256443 | -0.32434 | -2.60468 | 4 | 24 | 20 | 0.95 | 0.20 | - | yes | Open |
| 372 | 67.9264749606425 | -0.325994 | 7.53943 | 2 | 21 | 17 | 0.81 | 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
-0.519kcal/mol
Ligand efficiency (LE)
-0.0090kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-0.101
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
58HA
Physicochemical properties
Molecular weight
822.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.27
Lipinski: ≤ 5
Rotatable bonds
10
Conformational strain (MMFF94s)
Strain energy (ΔE)
47.88kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
138.30kcal/mol
Minimised FF energy
90.42kcal/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.