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 (-0.483 kcal/mol/HA)
✓ Good fit quality (FQ -4.91)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (31.5 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-17.386
kcal/mol
LE
-0.483
kcal/mol/HA
Fit Quality
-4.91
FQ (Leeson)
HAC
36
heavy atoms
MW
482
Da
LogP
4.49
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 31.5 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 2
Clashes 10
Severe clashes 0
| Final rank | 7.490407099445143 | Score | -17.3863 |
|---|---|---|---|
| Inter norm | -0.580747 | Intra norm | 0.0977939 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 3 |
| Artifact reason | geometry warning; 17 clashes; 10 protein contact clashes; high strain Δ 38.4 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU68;A:LYS64;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:THR137;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 | 15 | Native recall | 0.71 |
| Jaccard | 0.65 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.20 |
| H-bond same residue+role | 1 | Role recall | 0.20 |
| H-bond same residue | 2 | Residue recall | 0.40 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2184 | 4.614540518243182 | -0.818501 | -26.2491 | 2 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2183 | 4.68727944917791 | -0.690042 | -22.7785 | 0 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 3165 | 5.335877589857202 | -0.707983 | -27.7628 | 1 | 19 | 16 | 0.76 | 0.20 | - | no | Open |
| 2186 | 5.879476557389142 | -0.795684 | -32.7539 | 1 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 3160 | 7.490407099445143 | -0.580747 | -17.3863 | 3 | 17 | 15 | 0.71 | 0.20 | - | no | Current |
| 3161 | 7.882129821552622 | -0.72906 | -17.4267 | 3 | 16 | 13 | 0.62 | 0.20 | - | no | Open |
| 2187 | 6.585916680181024 | -0.695498 | -23.5563 | 0 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2188 | 6.638558359145298 | -0.782849 | -29.2739 | 0 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2185 | 8.632533309205227 | -0.784229 | -32.4514 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3163 | 9.230738807532372 | -0.704018 | -30.3141 | 3 | 19 | 18 | 0.86 | 0.20 | - | yes | Open |
| 3164 | 12.54575112579421 | -0.692076 | -22.3496 | 3 | 21 | 17 | 0.81 | 0.20 | - | yes | Open |
| 3162 | 13.238925520518073 | -0.678001 | -25.0814 | 6 | 20 | 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
-17.386kcal/mol
Ligand efficiency (LE)
-0.4830kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.909
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
36HA
Physicochemical properties
Molecular weight
481.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.49
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
31.53kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
139.33kcal/mol
Minimised FF energy
107.80kcal/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.