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 (-1.074 kcal/mol/HA)
✓ Good fit quality (FQ -9.89)
✓ Strong H-bond network (13 bonds)
✗ Very high strain energy (30.4 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-27.921
kcal/mol
LE
-1.074
kcal/mol/HA
Fit Quality
-9.89
FQ (Leeson)
HAC
26
heavy atoms
MW
378
Da
LogP
0.79
cLogP
Interaction summary
Collapsible panels
H-bonds 13
Hydrophobic 5
π–π 1
Clashes 9
Severe clashes 0
| Final rank | 6.093663981989673 | Score | -27.9214 |
|---|---|---|---|
| Inter norm | -1.04611 | Intra norm | -0.0277892 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 13 |
| Artifact reason | geometry warning; 7 clashes; 9 protein contact clashes; high strain Δ 56.3 | ||
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2200 | 3.5036189774168602 | -0.909604 | -21.449 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 3541 | 3.603392263402044 | -0.761299 | -17.4524 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2196 | 3.881262193448731 | -1.06544 | -27.514 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2199 | 4.195608556104308 | -0.949774 | -22.9721 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 3543 | 4.366012830636955 | -0.739141 | -17.5495 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1942 | 4.4813218657358105 | -1.19127 | -27.2964 | 11 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2204 | 4.8782940730045095 | -0.864456 | -24.9424 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2195 | 4.93734756640286 | -0.997851 | -23.7203 | 9 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 3537 | 4.979313511661527 | -0.8042 | -18.3974 | 5 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1947 | 5.320563734704506 | -1.23255 | -30.9792 | 10 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2080 | 5.43529727290073 | -0.899153 | -21.0407 | 13 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2611 | 6.093663981989673 | -1.04611 | -27.9214 | 13 | 17 | 13 | 0.93 | 0.44 | - | no | Current |
| 2364 | 6.2295396317531875 | -0.975955 | -23.742 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 3542 | 6.4806037186103636 | -0.771504 | -16.2998 | 9 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2203 | 6.898506052662953 | -1.00733 | -23.6968 | 9 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1941 | 4.929374925320752 | -1.30893 | -33.2869 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1943 | 5.555768727869188 | -1.23287 | -34.608 | 11 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2197 | 5.700320088194233 | -0.927718 | -25.4303 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2078 | 5.72617750474478 | -1.01408 | -22.2016 | 11 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2082 | 6.707896967070407 | -0.95306 | -24.6346 | 12 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2355 | 6.764994635319981 | -0.905288 | -18.1166 | 8 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1949 | 6.9293501710947 | -1.26455 | -33.6303 | 9 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1946 | 7.2341253755488495 | -1.14676 | -31.8341 | 11 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2077 | 7.236027629908628 | -0.951395 | -27.6673 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2363 | 7.35940865034636 | -0.80857 | -25.4456 | 9 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2201 | 7.420394837931003 | -0.952816 | -27.7319 | 8 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2083 | 7.4364677837408735 | -1.04357 | -29.9915 | 16 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2619 | 7.47192955099834 | -0.892317 | -18.9751 | 9 | 12 | 10 | 0.71 | 0.44 | - | yes | Open |
| 2079 | 7.557973534059099 | -1.04788 | -29.5821 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2356 | 7.831486111797295 | -0.989873 | -21.3665 | 9 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2615 | 7.897952123744167 | -0.947079 | -23.2985 | 10 | 15 | 12 | 0.86 | 0.67 | - | yes | Open |
| 2357 | 7.980590544053714 | -0.829523 | -20.637 | 12 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1945 | 8.190803097696365 | -1.20616 | -31.2214 | 10 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1948 | 8.352754565848604 | -1.395 | -34.3545 | 16 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2358 | 8.448303964044678 | -0.783971 | -19.3556 | 7 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3539 | 8.452148263410667 | -0.722552 | -19.9782 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2075 | 8.533512774415247 | -1.07197 | -20.1527 | 10 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2610 | 8.560105549858074 | -1.07884 | -24.8429 | 11 | 15 | 12 | 0.86 | 0.44 | - | yes | Open |
| 2618 | 8.641412429057167 | -0.925655 | -26.227 | 12 | 17 | 13 | 0.93 | 0.67 | - | yes | Open |
| 2360 | 8.708859461467467 | -0.821692 | -18.9942 | 9 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2616 | 8.779735936129157 | -0.923269 | -23.05 | 12 | 16 | 13 | 0.93 | 0.67 | - | yes | Open |
| 2202 | 8.906247037959892 | -0.848173 | -19.6083 | 11 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2081 | 9.067324973435559 | -1.14702 | -29.589 | 14 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2362 | 9.453217537638405 | -0.924583 | -20.1765 | 10 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2613 | 9.692961274563716 | -0.901154 | -20.9216 | 14 | 14 | 13 | 0.93 | 0.78 | - | yes | Open |
| 3540 | 9.767383562808194 | -0.808893 | -21.9366 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3536 | 9.902347763280268 | -0.904088 | -20.6734 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2084 | 10.0029587700547 | -1.09933 | -26.5643 | 13 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3538 | 10.23397027380129 | -0.864932 | -20.7495 | 9 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1950 | 10.32260872090762 | -1.47787 | -38.8504 | 14 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2361 | 10.397735414069864 | -0.775763 | -18.6675 | 13 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2614 | 10.434216413583206 | -0.970019 | -23.8333 | 13 | 16 | 11 | 0.79 | 0.78 | - | yes | Open |
| 2076 | 10.495597177909964 | -0.999051 | -26.9445 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1944 | 11.101108336459667 | -0.993802 | -24.1175 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2612 | 12.012578235153534 | -0.919665 | -23.9389 | 14 | 15 | 12 | 0.86 | 0.78 | - | yes | Open |
| 2359 | 12.0919616081992 | -1.08851 | -28.813 | 14 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2617 | 12.570897429512385 | -0.931936 | -19.1351 | 12 | 16 | 13 | 0.93 | 0.44 | - | yes | Open |
| 2198 | 15.161449616086365 | -0.871529 | -21.2385 | 9 | 13 | 0 | 0.00 | 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
-27.921kcal/mol
Ligand efficiency (LE)
-1.0739kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.894
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
378.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.79
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
30.41kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
116.98kcal/mol
Minimised FF energy
86.58kcal/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.