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 (-0.804 kcal/mol/HA)
✓ Good fit quality (FQ -7.91)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (20.5 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-25.731
kcal/mol
LE
-0.804
kcal/mol/HA
Fit Quality
-7.91
FQ (Leeson)
HAC
32
heavy atoms
MW
428
Da
LogP
2.76
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 20.5 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 24
π–π 1
Clashes 14
Severe clashes 1
| Final rank | 57.8229883523564 | Score | -25.7311 |
|---|---|---|---|
| Inter norm | -0.896454 | Intra norm | 0.0923571 |
| Top1000 | no | Excluded | yes |
| Contacts | 22 | H-bonds | 4 |
| Artifact reason | excluded; geometry warning; 16 clashes; 1 protein clash | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE135;A:PHE180;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR34;A:VAL116;A:VAL136;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 | 18 | Native recall | 0.86 |
| Jaccard | 0.72 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.20 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1820 | 3.0873147316068676 | -0.799707 | -26.21 | 4 | 16 | 13 | 0.62 | 0.60 | - | no | Open |
| 1826 | 3.824957222869213 | -0.859695 | -26.1314 | 2 | 22 | 18 | 0.86 | 0.20 | - | no | Open |
| 2599 | 3.8854638222225866 | -0.61829 | -19.6554 | 1 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1817 | 4.128621343384571 | -0.850258 | -23.1895 | 3 | 25 | 18 | 0.86 | 0.20 | - | no | Open |
| 1836 | 4.275567781699997 | -0.806615 | -26.0129 | 4 | 18 | 13 | 0.62 | 0.60 | - | no | Open |
| 1822 | 4.2889157385602426 | -0.774953 | -23.7384 | 2 | 21 | 18 | 0.86 | 0.20 | - | no | Open |
| 1824 | 4.445383240142422 | -0.705933 | -21.9137 | 3 | 18 | 13 | 0.62 | 0.60 | - | no | Open |
| 2597 | 4.819925707746498 | -0.680349 | -20.2413 | 3 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2592 | 4.852711294853894 | -0.712229 | -20.7958 | 2 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2590 | 5.038977795252023 | -0.716581 | -21.7443 | 4 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1819 | 5.2470224016730445 | -0.718664 | -22.8971 | 2 | 17 | 15 | 0.71 | 0.40 | - | no | Open |
| 2587 | 5.316302064541769 | -0.713079 | -20.0262 | 2 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2585 | 5.320856364855879 | -0.671865 | -20.4063 | 3 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2602 | 5.4037110733615 | -0.732691 | -22.5646 | 3 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1829 | 5.4982709040767626 | -0.830526 | -24.8655 | 3 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 1823 | 5.759054434554621 | -0.649878 | -20.097 | 1 | 20 | 16 | 0.76 | 0.00 | - | no | Open |
| 2586 | 6.111573804814452 | -0.679951 | -22.1467 | 3 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2589 | 6.136116878864004 | -0.784894 | -24.4754 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2591 | 6.932564572509653 | -0.633643 | -19.772 | 2 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1831 | 4.868731320588221 | -0.849894 | -24.852 | 2 | 23 | 18 | 0.86 | 0.20 | - | yes | Open |
| 1833 | 5.790715540986577 | -0.918628 | -24.7265 | 2 | 25 | 18 | 0.86 | 0.00 | - | yes | Open |
| 2601 | 6.281068739055388 | -0.729568 | -23.0399 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2600 | 6.522387069682688 | -0.686976 | -20.7038 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1834 | 7.520409340842597 | -0.798038 | -22.265 | 2 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 2595 | 54.80249632206935 | -0.680124 | -20.439 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2598 | 55.119945462574634 | -0.803506 | -22.6266 | 3 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1825 | 55.35308143570106 | -0.95211 | -26.4296 | 2 | 24 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1821 | 55.385001905211006 | -0.820604 | -22.7456 | 3 | 24 | 18 | 0.86 | 0.20 | - | yes | Open |
| 2596 | 56.041517249137755 | -0.674563 | -19.2202 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2584 | 56.34635024524938 | -0.76033 | -22.5302 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1827 | 56.5426298911323 | -0.829254 | -21.7032 | 2 | 22 | 17 | 0.81 | 0.00 | - | yes | Open |
| 2603 | 56.58447354203648 | -0.681082 | -20.8345 | 2 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1818 | 56.62615414190413 | -0.833426 | -22.0339 | 3 | 21 | 17 | 0.81 | 0.00 | - | yes | Open |
| 2588 | 56.68354054473622 | -0.779002 | -22.0443 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1830 | 56.89694595961476 | -0.854552 | -25.753 | 3 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 2594 | 57.12100818982161 | -0.763231 | -22.4197 | 3 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2593 | 57.15210858361144 | -0.691897 | -22.6977 | 2 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1828 | 57.8229883523564 | -0.896454 | -25.7311 | 4 | 22 | 18 | 0.86 | 0.20 | - | yes | Current |
| 1835 | 58.61324076572612 | -0.858152 | -25.5963 | 3 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1832 | 61.4223302503119 | -0.821436 | -18.752 | 3 | 23 | 18 | 0.86 | 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
-25.731kcal/mol
Ligand efficiency (LE)
-0.8041kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.908
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
32HA
Physicochemical properties
Molecular weight
427.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.76
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
20.53kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
127.98kcal/mol
Minimised FF energy
107.45kcal/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.