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 (-0.488 kcal/mol/HA)
✓ Good fit quality (FQ -5.03)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (34.8 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-18.555
kcal/mol
LE
-0.488
kcal/mol/HA
Fit Quality
-5.03
FQ (Leeson)
HAC
38
heavy atoms
MW
519
Da
LogP
2.52
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 34.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 24
π–π 1
Clashes 8
Severe clashes 1
| Final rank | 56.50363453988295 | Score | -18.5547 |
|---|---|---|---|
| Inter norm | -0.541337 | Intra norm | 0.0530556 |
| Top1000 | no | Excluded | yes |
| Contacts | 18 | H-bonds | 4 |
| Artifact reason | excluded; geometry warning; 15 clashes; 1 protein clash | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;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 | 14 | Native recall | 0.67 |
| Jaccard | 0.56 | RMSD | - |
| H-bond strict | 3 | Strict recall | 0.60 |
| H-bond same residue+role | 3 | Role recall | 0.60 |
| H-bond same residue | 3 | Residue recall | 0.60 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1049 | 5.7265185774853204 | -0.57913 | -19.5253 | 1 | 20 | 17 | 0.81 | 0.20 | - | no | Open |
| 1066 | 5.756833370335225 | -0.545189 | -19.95 | 4 | 17 | 14 | 0.67 | 0.40 | - | no | Open |
| 1067 | 6.552370027318828 | -0.624138 | -21.917 | 2 | 18 | 16 | 0.76 | 0.20 | - | no | Open |
| 1063 | 7.027692953921439 | -0.666677 | -24.9786 | 1 | 20 | 17 | 0.81 | 0.00 | - | no | Open |
| 1065 | 56.45907255024181 | -0.518965 | -20.4897 | 3 | 17 | 14 | 0.67 | 0.40 | - | no | Open |
| 1051 | 6.915113617932368 | -0.672378 | -21.2528 | 2 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1048 | 7.3860324735003235 | -0.545119 | -18.992 | 2 | 18 | 14 | 0.67 | 0.40 | - | yes | Open |
| 1056 | 56.50363453988295 | -0.541337 | -18.5547 | 4 | 18 | 14 | 0.67 | 0.60 | - | yes | Current |
| 1052 | 56.61722928649152 | -0.643099 | -14.2311 | 1 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1064 | 56.766159606638425 | -0.543206 | -21.028 | 2 | 16 | 13 | 0.62 | 0.40 | - | yes | Open |
| 1060 | 57.017859380481596 | -0.615823 | -16.8953 | 1 | 20 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1057 | 57.26332084257915 | -0.568744 | -21.73 | 5 | 19 | 16 | 0.76 | 0.60 | - | yes | Open |
| 1045 | 57.447522144020375 | -0.593037 | -13.8331 | 5 | 18 | 15 | 0.71 | 0.40 | - | yes | Open |
| 1058 | 57.49689512081236 | -0.626231 | -19.7452 | 1 | 22 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1068 | 57.511722780661806 | -0.590759 | -14.5481 | 2 | 19 | 16 | 0.76 | 0.20 | - | yes | Open |
| 1061 | 57.7943370473605 | -0.603874 | -24.4724 | 1 | 16 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1062 | 57.87267082117885 | -0.573371 | -17.6472 | 2 | 17 | 13 | 0.62 | 0.40 | - | yes | Open |
| 1053 | 58.00822349338367 | -0.564951 | -11.9193 | 2 | 15 | 12 | 0.57 | 0.20 | - | yes | Open |
| 1059 | 58.55138459109221 | -0.526097 | -18.5496 | 3 | 19 | 15 | 0.71 | 0.40 | - | yes | Open |
| 1047 | 58.60794655490069 | -0.658725 | -21.9996 | 1 | 20 | 18 | 0.86 | 0.20 | - | yes | Open |
| 1050 | 59.39911218172865 | -0.578666 | -18.44 | 2 | 18 | 16 | 0.76 | 0.40 | - | yes | Open |
| 1055 | 59.400131014738996 | -0.545153 | -17.4493 | 3 | 16 | 11 | 0.52 | 0.20 | - | yes | Open |
| 1046 | 59.752791909406916 | -0.574567 | -18.147 | 2 | 17 | 13 | 0.62 | 0.40 | - | yes | Open |
| 1054 | 59.89600639330284 | -0.57304 | -21.925 | 4 | 17 | 14 | 0.67 | 0.40 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-18.555kcal/mol
Ligand efficiency (LE)
-0.4883kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.034
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
38HA
Physicochemical properties
Molecular weight
518.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.52
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
34.76kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
77.61kcal/mol
Minimised FF energy
42.85kcal/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.