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 (-0.977 kcal/mol/HA)
✓ Good fit quality (FQ -9.00)
✗ Very high strain energy (27.8 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-25.392
kcal/mol
LE
-0.977
kcal/mol/HA
Fit Quality
-9.00
FQ (Leeson)
HAC
26
heavy atoms
MW
435
Da
LogP
1.98
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 27.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 1
Clashes 1
Severe clashes 0
| Final rank | 3.9842215947910464 | Score | -25.3919 |
|---|---|---|---|
| Inter norm | -0.900969 | Intra norm | -0.075641 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 2 |
| Artifact reason | geometry warning; 13 clashes; 1 protein contact clash; high strain Δ 45.2 | ||
| Residues | A:ALA10;A:ASN65;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:SER60;A:THR137;A:TYR122;A:TYR34;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 | 0.73 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2515 | 2.4307894228071074 | -0.91807 | -20.8838 | 2 | 19 | 18 | 0.86 | 0.20 | - | no | Open |
| 2491 | 2.8566866395742445 | -0.97805 | -21.9267 | 2 | 21 | 19 | 0.90 | 0.20 | - | no | Open |
| 2511 | 3.041215487471962 | -0.943735 | -21.1813 | 2 | 19 | 18 | 0.86 | 0.20 | - | no | Open |
| 2492 | 3.8079402707067436 | -0.946579 | -17.309 | 5 | 16 | 13 | 0.62 | 0.00 | - | no | Open |
| 2507 | 3.9842215947910464 | -0.900969 | -25.3919 | 2 | 17 | 16 | 0.76 | 0.00 | - | no | Current |
| 2488 | 4.261664780659371 | -0.844966 | -20.816 | 5 | 15 | 15 | 0.71 | 0.00 | - | no | Open |
| 2512 | 4.297588878101985 | -0.81113 | -19.6623 | 2 | 19 | 18 | 0.86 | 0.20 | - | no | Open |
| 2497 | 4.9152815526548705 | -1.10075 | -26.6045 | 5 | 19 | 15 | 0.71 | 0.20 | - | no | Open |
| 2487 | 4.935815523883454 | -1.03751 | -28.1631 | 3 | 20 | 19 | 0.90 | 0.00 | - | no | Open |
| 2504 | 5.649207081967624 | -0.93598 | -18.3524 | 7 | 15 | 11 | 0.52 | 0.20 | - | no | Open |
| 2496 | 5.220805126887462 | -0.968842 | -26.5025 | 3 | 17 | 16 | 0.76 | 0.00 | - | yes | Open |
| 2495 | 5.572120262395687 | -0.880401 | -21.8992 | 2 | 18 | 18 | 0.86 | 0.20 | - | yes | Open |
| 2513 | 5.5757550980963595 | -1.13925 | -28.2916 | 6 | 19 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2499 | 5.749634297903061 | -0.799276 | -23.5443 | 1 | 20 | 18 | 0.86 | 0.20 | - | yes | Open |
| 2485 | 6.402629553785516 | -1.02886 | -21.5533 | 6 | 21 | 18 | 0.86 | 0.20 | - | yes | Open |
| 2493 | 7.166719732330422 | -1.15831 | -31.0701 | 5 | 20 | 15 | 0.71 | 0.20 | - | yes | Open |
| 2508 | 7.186917066146488 | -0.816029 | -19.8526 | 2 | 15 | 11 | 0.52 | 0.00 | - | yes | Open |
| 2506 | 8.228006848310297 | -1.04281 | -23.2343 | 6 | 21 | 15 | 0.71 | 0.20 | - | yes | Open |
| 2489 | 8.27064972958758 | -1.20593 | -28.7599 | 5 | 22 | 17 | 0.81 | 0.20 | - | yes | Open |
| 2501 | 8.67604818272627 | -1.16485 | -25.8793 | 6 | 20 | 15 | 0.71 | 0.20 | - | yes | Open |
| 2510 | 9.263414291270523 | -1.03916 | -28.9407 | 8 | 20 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2514 | 9.278495633498316 | -1.08848 | -29.5107 | 8 | 20 | 15 | 0.71 | 0.20 | - | yes | Open |
| 2498 | 9.531523924644478 | -1.09737 | -26.1991 | 7 | 21 | 15 | 0.71 | 0.20 | - | yes | Open |
| 2502 | 10.382865527168063 | -1.00678 | -27.1077 | 6 | 20 | 15 | 0.71 | 0.20 | - | yes | Open |
| 2500 | 57.91150936906539 | -0.796107 | -20.307 | 5 | 16 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2490 | 58.110855870985404 | -1.13396 | -25.3629 | 7 | 21 | 15 | 0.71 | 0.20 | - | yes | Open |
| 2505 | 58.471067135542285 | -1.1303 | -30.197 | 5 | 20 | 15 | 0.71 | 0.20 | - | yes | Open |
| 2509 | 58.50129228286064 | -1.1561 | -23.311 | 5 | 20 | 15 | 0.71 | 0.20 | - | yes | Open |
| 2486 | 59.04923403186124 | -1.06036 | -25.6327 | 8 | 19 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2494 | 59.825274122913655 | -0.989196 | -23.4481 | 8 | 20 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2516 | 59.96186696828457 | -0.828459 | -22.0778 | 0 | 17 | 14 | 0.67 | 0.00 | - | yes | Open |
| 2503 | 60.643165988451365 | -0.907903 | -24.9759 | 3 | 17 | 15 | 0.71 | 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
-25.392kcal/mol
Ligand efficiency (LE)
-0.9766kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.998
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
435.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.98
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.77kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
117.49kcal/mol
Minimised FF energy
89.72kcal/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.