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.
✓ Good fit quality (FQ -1.54)
✗ Very high strain energy (78.9 kcal/mol)
✗ Low LE (-0.149 kcal/mol/HA)
✗ Geometry warnings
ℹ SASA not computed
Score
-5.678
kcal/mol
LE
-0.149
kcal/mol/HA
Fit Quality
-1.54
FQ (Leeson)
HAC
38
heavy atoms
MW
518
Da
LogP
2.31
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 78.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 1
Clashes 8
Severe clashes 1
| Final rank | 10.144445370660993 | Score | -5.67818 |
|---|---|---|---|
| Inter norm | -0.524993 | Intra norm | 0.375568 |
| Top1000 | no | Excluded | yes |
| Contacts | 18 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 67.5 | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR57;A:TRP25;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 | 0.62 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1397 | 5.5121144581389245 | -0.49729 | -18.4874 | 0 | 20 | 15 | 0.71 | 0.00 | - | no | Open |
| 1389 | 5.758645763083225 | -0.591002 | -17.9108 | 1 | 17 | 14 | 0.67 | 0.20 | - | no | Open |
| 1401 | 5.782123514156501 | -0.488802 | -15.4969 | 1 | 18 | 15 | 0.71 | 0.00 | - | no | Open |
| 1410 | 5.882699960713685 | -0.560414 | -19.7145 | 2 | 18 | 14 | 0.67 | 0.20 | - | no | Open |
| 1394 | 6.189802953033694 | -0.592223 | -21.2282 | 0 | 21 | 17 | 0.81 | 0.00 | - | no | Open |
| 1403 | 6.250334845652669 | -0.693149 | -21.5089 | 1 | 20 | 16 | 0.76 | 0.00 | - | no | Open |
| 1408 | 6.483746905491712 | -0.444635 | -14.7476 | 0 | 17 | 12 | 0.57 | 0.00 | - | no | Open |
| 1402 | 56.6074390296758 | -0.647695 | -22.8061 | 0 | 21 | 17 | 0.81 | 0.00 | - | no | Open |
| 1391 | 7.759311933153264 | -0.528591 | -21.1458 | 0 | 19 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1409 | 10.144445370660993 | -0.524993 | -5.67818 | 1 | 18 | 15 | 0.71 | 0.20 | - | yes | Current |
| 1393 | 56.235082461874015 | -0.517477 | -15.0716 | 1 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1400 | 56.703592546027096 | -0.622109 | -20.9323 | 2 | 18 | 16 | 0.76 | 0.20 | - | yes | Open |
| 1396 | 56.88340914564929 | -0.628022 | -11.943 | 1 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1392 | 56.9231047733685 | -0.591893 | -9.50292 | 0 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1412 | 57.63987810704703 | -0.631785 | -16.0152 | 2 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1390 | 57.6718620970341 | -0.568182 | -20.7913 | 1 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1399 | 57.853099961065034 | -0.662282 | -22.2029 | 1 | 20 | 18 | 0.86 | 0.20 | - | yes | Open |
| 1405 | 57.85637543809406 | -0.546574 | -10.4811 | 1 | 15 | 12 | 0.57 | 0.20 | - | yes | Open |
| 1395 | 57.96506968857736 | -0.578716 | -12.7797 | 2 | 21 | 17 | 0.81 | 0.20 | - | yes | Open |
| 1404 | 58.80533028071535 | -0.526194 | -14.059 | 1 | 17 | 13 | 0.62 | 0.00 | - | yes | Open |
| 1407 | 58.9844005084797 | -0.670354 | -22.6601 | 1 | 20 | 18 | 0.86 | 0.20 | - | yes | Open |
| 1398 | 59.4321135345235 | -0.522344 | -15.3171 | 0 | 19 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1406 | 59.67224043201641 | -0.476078 | -15.6987 | 0 | 18 | 14 | 0.67 | 0.00 | - | yes | Open |
| 1411 | 59.88856743562721 | -0.62081 | -18.8897 | 1 | 20 | 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
-5.678kcal/mol
Ligand efficiency (LE)
-0.1494kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-1.540
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
38HA
Physicochemical properties
Molecular weight
517.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.31
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
78.94kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
208.15kcal/mol
Minimised FF energy
129.21kcal/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.