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 (-0.620 kcal/mol/HA)
✓ Good fit quality (FQ -6.15)
✗ Very high strain energy (32.6 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-20.458
kcal/mol
LE
-0.620
kcal/mol/HA
Fit Quality
-6.15
FQ (Leeson)
HAC
33
heavy atoms
MW
447
Da
LogP
1.40
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 32.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 2
Clashes 4
Severe clashes 0
| Final rank | 4.7923228055540505 | Score | -20.4582 |
|---|---|---|---|
| Inter norm | -0.710804 | Intra norm | 0.0908592 |
| Top1000 | no | Excluded | no |
| Contacts | 19 | H-bonds | 1 |
| Artifact reason | geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 32.4 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;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 | 16 | Native recall | 0.76 |
| Jaccard | 0.67 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1551 | 4.252212003843949 | -0.657833 | -19.9813 | 2 | 19 | 16 | 0.76 | 0.20 | - | no | Open |
| 1547 | 4.270177561123128 | -0.756068 | -22.045 | 1 | 21 | 18 | 0.86 | 0.00 | - | no | Open |
| 1549 | 4.7923228055540505 | -0.710804 | -20.4582 | 1 | 19 | 16 | 0.76 | 0.00 | - | no | Current |
| 2214 | 5.1991932031029835 | -0.650834 | -19.8064 | 3 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2200 | 5.250860532097072 | -0.547741 | -11.2496 | 1 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2215 | 5.533312824565025 | -0.517407 | -14.7531 | 1 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2211 | 5.578324714447657 | -0.64014 | -18.1966 | 2 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2204 | 6.278451669230256 | -0.468922 | -14.2477 | 1 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1540 | 7.241663911939513 | -0.653232 | -17.9125 | 1 | 20 | 17 | 0.81 | 0.20 | - | no | Open |
| 1550 | 54.16526176196174 | -0.68419 | -20.4479 | 0 | 21 | 18 | 0.86 | 0.00 | - | no | Open |
| 1545 | 54.26815088337421 | -0.583031 | -16.767 | 1 | 19 | 17 | 0.81 | 0.00 | - | no | Open |
| 2213 | 55.55923590109467 | -0.607584 | -18.3314 | 1 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2206 | 4.206772564845777 | -0.608659 | -20.8404 | 2 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1539 | 4.790112908599364 | -0.7203 | -25.0171 | 0 | 21 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1541 | 6.222860247407968 | -0.675078 | -22.9256 | 2 | 20 | 16 | 0.76 | 0.20 | - | yes | Open |
| 2208 | 54.6560113056287 | -0.620354 | -19.3869 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1552 | 54.7880136804891 | -0.567647 | -15.972 | 1 | 17 | 16 | 0.76 | 0.00 | - | yes | Open |
| 2212 | 54.886739000819865 | -0.656739 | -18.9855 | 3 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2205 | 55.148009315667025 | -0.567686 | -15.3033 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2210 | 55.32475930735196 | -0.678541 | -19.5565 | 3 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2201 | 55.42404113364965 | -0.694332 | -17.4698 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2207 | 55.56794181818398 | -0.604374 | -14.8086 | 1 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1542 | 55.65947317182066 | -0.53335 | -15.1064 | 0 | 21 | 18 | 0.86 | 0.00 | - | yes | Open |
| 2203 | 56.7899900318634 | -0.66035 | -19.3037 | 1 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1543 | 56.942765204530374 | -0.558203 | -18.219 | 1 | 17 | 14 | 0.67 | 0.20 | - | yes | Open |
| 1544 | 57.2769624440846 | -0.682128 | -16.3249 | 3 | 19 | 16 | 0.76 | 0.20 | - | yes | Open |
| 1538 | 57.423978081840794 | -0.616796 | -18.4722 | 1 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1548 | 57.68182475116167 | -0.84579 | -22.4912 | 3 | 20 | 17 | 0.81 | 0.20 | - | yes | Open |
| 2202 | 57.82288638475846 | -0.617824 | -20.7283 | 1 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1546 | 58.05655491284169 | -0.614831 | -17.2378 | 0 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 2209 | 58.36603999757022 | -0.572425 | -16.7383 | 2 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1537 | 61.108481870750545 | -0.641396 | -15.7021 | 1 | 19 | 16 | 0.76 | 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
-20.458kcal/mol
Ligand efficiency (LE)
-0.6199kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.151
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
446.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.40
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
32.56kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
236.94kcal/mol
Minimised FF energy
204.38kcal/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.