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 (-0.588 kcal/mol/HA)
✓ Good fit quality (FQ -6.02)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (32.9 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-21.771
kcal/mol
LE
-0.588
kcal/mol/HA
Fit Quality
-6.02
FQ (Leeson)
HAC
37
heavy atoms
MW
504
Da
LogP
3.54
cLogP
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 8
π–π 1
Clashes 7
Severe clashes 0
| Final rank | 6.557381766036804 | Score | -21.7709 |
|---|---|---|---|
| Inter norm | -0.593662 | Intra norm | 0.00525924 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 5 |
| Artifact reason | geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 32.0 | ||
| Residues | A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46 | ||
Protein summary
305 residues
| Protein target | T21 | Atoms | 4646 |
|---|---|---|---|
| Residues | 305 | Chains | 2 |
| Residue summary | ARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 3K7O | Contacts | 14 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 16 |
| IFP residues | A:ARG137; A:ARG141; A:ASN103; A:HIS102; A:HIS138; B:ASP10; B:CYS69; B:GLY70; B:GLY74; B:HIS11; B:ILE73; B:PRO12; B:SER71; B:TYR46 | ||
| Current overlap | 13 | Native recall | 0.93 |
| Jaccard | 0.72 | RMSD | - |
| H-bond strict | 4 | Strict recall | 0.33 |
| H-bond same residue+role | 4 | Role recall | 0.44 |
| H-bond same residue | 4 | Residue recall | 0.50 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 654 | 5.214036576432896 | -0.68265 | -25.2249 | 6 | 16 | 13 | 0.93 | 0.44 | - | no | Open |
| 673 | 5.7077034443090096 | -0.616642 | -24.8958 | 6 | 13 | 13 | 0.93 | 0.56 | - | no | Open |
| 658 | 5.9237349254497556 | -0.593119 | -21.5278 | 6 | 18 | 14 | 1.00 | 0.44 | - | no | Open |
| 657 | 6.235073014560082 | -0.615329 | -22.2864 | 5 | 15 | 13 | 0.93 | 0.44 | - | no | Open |
| 670 | 6.557381766036804 | -0.593662 | -21.7709 | 5 | 17 | 13 | 0.93 | 0.44 | - | no | Current |
| 672 | 7.490409203869804 | -0.570146 | -8.92039 | 4 | 15 | 13 | 0.93 | 0.33 | - | no | Open |
| 664 | 55.73728239861711 | -0.517254 | -20.6854 | 6 | 14 | 12 | 0.86 | 0.22 | - | no | Open |
| 662 | 56.231200613246614 | -0.51026 | -15.1571 | 4 | 16 | 13 | 0.93 | 0.22 | - | no | Open |
| 667 | 56.303877576902465 | -0.418416 | -13.8344 | 5 | 13 | 11 | 0.79 | 0.22 | - | no | Open |
| 660 | 55.60911231374396 | -0.518593 | -16.0694 | 5 | 15 | 13 | 0.93 | 0.44 | - | yes | Open |
| 656 | 55.62076309807943 | -0.688986 | -21.0343 | 5 | 17 | 13 | 0.93 | 0.33 | - | yes | Open |
| 668 | 55.84970052370133 | -0.629089 | -20.306 | 4 | 16 | 13 | 0.93 | 0.33 | - | yes | Open |
| 674 | 56.165025313900884 | -0.587024 | -21.5238 | 6 | 18 | 14 | 1.00 | 0.44 | - | yes | Open |
| 653 | 56.57847877966354 | -0.554913 | -15.9633 | 9 | 17 | 13 | 0.93 | 0.56 | - | yes | Open |
| 652 | 56.64543113536261 | -0.510289 | -20.1753 | 2 | 15 | 12 | 0.86 | 0.22 | - | yes | Open |
| 655 | 56.6668739453166 | -0.665607 | -22.5798 | 6 | 15 | 12 | 0.86 | 0.44 | - | yes | Open |
| 663 | 56.763290574356795 | -0.574524 | -19.7033 | 4 | 16 | 13 | 0.93 | 0.33 | - | yes | Open |
| 665 | 56.889727510317954 | -0.436431 | -16.5985 | 4 | 15 | 13 | 0.93 | 0.33 | - | yes | Open |
| 671 | 57.0134770838262 | -0.608412 | -19.8882 | 2 | 15 | 12 | 0.86 | 0.22 | - | yes | Open |
| 669 | 57.209848642128776 | -0.492448 | -18.2303 | 6 | 16 | 13 | 0.93 | 0.44 | - | yes | Open |
| 651 | 57.46282018486445 | -0.66688 | -21.2643 | 5 | 18 | 14 | 1.00 | 0.44 | - | yes | Open |
| 661 | 58.01173561173015 | -0.528289 | -13.0474 | 7 | 14 | 11 | 0.79 | 0.44 | - | yes | Open |
| 659 | 58.05077495714546 | -0.483489 | -14.0542 | 5 | 14 | 11 | 0.79 | 0.33 | - | yes | Open |
| 666 | 61.76193635208182 | -0.496801 | -10.9901 | 6 | 14 | 12 | 0.86 | 0.33 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.771kcal/mol
Ligand efficiency (LE)
-0.5884kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.024
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
37HA
Physicochemical properties
Molecular weight
503.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.54
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
32.85kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
109.57kcal/mol
Minimised FF energy
76.72kcal/mol
SASA & burial (FreeSASA)
not yet run
SASA has not been computed yet for this pose. It will be calculated automatically
the next time this pose is loaded if a receptor PDB path is stored.