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
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.646 kcal/mol/HA)
✓ Good fit quality (FQ -6.51)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (22.0 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-22.605
kcal/mol
LE
-0.646
kcal/mol/HA
Fit Quality
-6.51
FQ (Leeson)
HAC
35
heavy atoms
MW
472
Da
LogP
4.29
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 22.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 24
π–π 4
Clashes 13
Severe clashes 1
| Final rank | 7.5955847028137145 | Score | -22.6048 |
|---|---|---|---|
| Inter norm | -0.712038 | Intra norm | 0.0661879 |
| Top1000 | no | Excluded | yes |
| Contacts | 19 | H-bonds | 4 |
| Artifact reason | excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 22.5 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR137;A:TRP25;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 | 14 | Native recall | 0.67 |
| Jaccard | 0.54 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2532 | 4.176830615679474 | -0.741241 | -21.3513 | 3 | 17 | 14 | 0.67 | 0.00 | - | no | Open |
| 3344 | 4.693745085270131 | -0.500249 | -18.5214 | 3 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 3215 | 5.9312188069713345 | -0.571904 | -21.9302 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 972 | 7.450944540911616 | -0.686359 | -17.6228 | 10 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1819 | 7.548202265019008 | -0.668553 | -16.9862 | 9 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 3342 | 7.758938585753636 | -0.55092 | -16.4726 | 3 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 3339 | 7.759977439808119 | -0.519702 | -17.0666 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 3343 | 6.390174473069483 | -0.608694 | -20.9515 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2528 | 6.509826032290568 | -0.698845 | -20.2472 | 4 | 16 | 12 | 0.57 | 0.20 | - | yes | Open |
| 1816 | 6.637911281233106 | -0.572126 | -15.3442 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3341 | 7.313954445002857 | -0.506488 | -18.1319 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2530 | 7.5955847028137145 | -0.712038 | -22.6048 | 4 | 19 | 14 | 0.67 | 0.00 | - | yes | Current |
| 3213 | 7.61749585177478 | -0.563332 | -17.0709 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 969 | 7.660099835751308 | -0.937537 | -31.5126 | 8 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3211 | 7.939312982152718 | -0.522149 | -10.1481 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1817 | 8.114565298290351 | -0.722388 | -25.986 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1820 | 8.164087734858573 | -0.543029 | -21.2809 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2527 | 8.299518067887096 | -0.68809 | -20.5698 | 3 | 20 | 19 | 0.90 | 0.20 | - | yes | Open |
| 968 | 8.822338225820458 | -0.716772 | -22.6487 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2531 | 9.041000571822439 | -0.606765 | -23.0984 | 5 | 15 | 12 | 0.57 | 0.00 | - | yes | Open |
| 3340 | 9.120329388291628 | -0.725292 | -24.2896 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1823 | 9.16929640229426 | -0.639524 | -18.2962 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1818 | 9.305317185164013 | -0.731415 | -26.2033 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 971 | 9.91110823833253 | -0.876566 | -31.9555 | 8 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 967 | 10.09148389356231 | -1.04339 | -30.6534 | 8 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1821 | 10.224744002484593 | -0.675082 | -24.895 | 11 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1822 | 11.165752896698542 | -0.562145 | -19.6176 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3212 | 11.264963913577784 | -0.773538 | -26.1886 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 970 | 12.084322083792376 | -0.63507 | -24.1569 | 12 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3214 | 12.229981218538919 | -0.502221 | -17.6428 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3210 | 12.43892442792005 | -0.686233 | -16.2949 | 10 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2529 | 12.619374942279613 | -0.664951 | -19.8955 | 5 | 15 | 11 | 0.52 | 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
-22.605kcal/mol
Ligand efficiency (LE)
-0.6459kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.514
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
471.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.29
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
22.03kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
118.65kcal/mol
Minimised FF energy
96.62kcal/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.