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 (-0.675 kcal/mol/HA)
✓ Good fit quality (FQ -6.37)
✓ Strong H-bond network (8 bonds)
✗ High strain energy (17.9 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-18.901
kcal/mol
LE
-0.675
kcal/mol/HA
Fit Quality
-6.37
FQ (Leeson)
HAC
28
heavy atoms
MW
374
Da
LogP
3.31
cLogP
Interaction summary
Collapsible panels
H-bonds 8
Hydrophobic 11
π–π 3
Clashes 6
Severe clashes 0
| Final rank | 4.3247306630238604 | Score | -18.9013 |
|---|---|---|---|
| Inter norm | -0.692287 | Intra norm | 0.0172413 |
| Top1000 | no | Excluded | no |
| Contacts | 21 | H-bonds | 8 |
| Artifact reason | geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 18.7 | ||
| Residues | A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLN100;A:GLN104;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:LEU136;A:THR74;A:TYR49;A:VAL97 | ||
Protein summary
155 residues
| Protein target | T10 | Atoms | 4590 |
|---|---|---|---|
| Residues | 155 | Chains | 1 |
| Residue summary | ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 6FXW | Contacts | 17 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 16 |
| IFP residues | A:ALA15; A:ARG116; A:ARG140; A:ARG144; A:ASN106; A:ASP13; A:CYS72; A:GLY73; A:GLY75; A:GLY77; A:HIS105; A:HIS14; A:HIS141; A:ILE76; A:LEU101; A:THR74; A:TYR49 | ||
| Current overlap | 17 | Native recall | 1.00 |
| Jaccard | 0.81 | RMSD | - |
| H-bond strict | 4 | Strict recall | 0.31 |
| H-bond same residue+role | 6 | Role recall | 0.55 |
| H-bond same residue | 6 | Residue recall | 0.55 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2284 | 4.3247306630238604 | -0.692287 | -18.9013 | 8 | 21 | 17 | 1.00 | 0.55 | - | no | Current |
| 2292 | 4.360250085050621 | -0.768671 | -19.1246 | 7 | 19 | 17 | 1.00 | 0.36 | - | no | Open |
| 2282 | 4.7249650172378885 | -0.729074 | -11.1741 | 4 | 15 | 12 | 0.71 | 0.27 | - | no | Open |
| 1966 | 4.747523612073444 | -1.04185 | -23.4341 | 10 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1956 | 5.32512624871409 | -1.06121 | -20.2321 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2283 | 5.632559324072815 | -0.888374 | -21.6551 | 10 | 18 | 15 | 0.88 | 0.36 | - | no | Open |
| 1777 | 6.1830308088073656 | -1.02278 | -28.9521 | 6 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 2288 | 6.375013859983085 | -0.70968 | -20.857 | 8 | 21 | 17 | 1.00 | 0.45 | - | no | Open |
| 2298 | 6.7145536812605515 | -0.80443 | -17.7347 | 8 | 18 | 15 | 0.88 | 0.36 | - | no | Open |
| 1959 | 6.935256137375159 | -1.01124 | -21.3057 | 10 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1770 | 5.094517942437423 | -0.776275 | -21.5357 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1781 | 5.993714358976294 | -0.963848 | -25.2427 | 7 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2293 | 6.2440871409905165 | -0.933802 | -18.8054 | 13 | 17 | 16 | 0.94 | 0.45 | - | yes | Open |
| 1968 | 6.5192963449486125 | -1.07734 | -29.3409 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2296 | 6.670196227444615 | -0.65908 | -18.8552 | 6 | 19 | 15 | 0.88 | 0.36 | - | yes | Open |
| 1769 | 6.678946686528415 | -1.15568 | -31.5114 | 5 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2285 | 7.149219817082675 | -1.07304 | -31.4732 | 8 | 15 | 14 | 0.82 | 0.45 | - | yes | Open |
| 1972 | 7.181469421543011 | -1.14544 | -32.154 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1973 | 7.288714480071388 | -1.05791 | -27.3986 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2294 | 7.326789476286028 | -0.65423 | -13.8044 | 6 | 16 | 13 | 0.76 | 0.27 | - | yes | Open |
| 1767 | 7.521536317925812 | -1.03902 | -25.424 | 6 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2299 | 7.540412476316772 | -0.978304 | -22.2374 | 11 | 15 | 15 | 0.88 | 0.45 | - | yes | Open |
| 1955 | 7.54817879027187 | -1.11572 | -26.3431 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1765 | 7.578259528912266 | -1.11777 | -29.6718 | 11 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2287 | 7.615465620804151 | -1.10593 | -34.1592 | 9 | 14 | 14 | 0.82 | 0.45 | - | yes | Open |
| 1779 | 7.932511813137621 | -1.03276 | -23.3051 | 5 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1772 | 8.03479195823699 | -1.10109 | -23.508 | 6 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1764 | 8.285695152840127 | -1.06504 | -19.0839 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1780 | 8.35350700049101 | -1.0302 | -22.9431 | 7 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1974 | 8.582276928256347 | -1.19801 | -29.6594 | 4 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1768 | 8.853169226990572 | -1.20186 | -32.6137 | 5 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2290 | 8.957338923391148 | -0.728737 | -7.8102 | 5 | 17 | 12 | 0.71 | 0.18 | - | yes | Open |
| 2300 | 8.986220175570722 | -0.877553 | -21.7457 | 10 | 13 | 11 | 0.65 | 0.36 | - | yes | Open |
| 1773 | 9.263326875679725 | -0.979622 | -25.6234 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2289 | 9.356842411316178 | -0.765645 | -12.7259 | 12 | 15 | 11 | 0.65 | 0.36 | - | yes | Open |
| 1965 | 9.495910905989886 | -1.13479 | -28.3845 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1776 | 9.543027710748651 | -1.03583 | -18.8836 | 6 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1960 | 9.891393855116439 | -1.18648 | -30.2597 | 11 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1762 | 10.030869945109714 | -0.809182 | -15.4188 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1967 | 10.423596973533662 | -0.96711 | -18.1403 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1775 | 10.691282540875303 | -1.06431 | -30.9539 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1964 | 11.72168746396509 | -1.12267 | -23.1435 | 10 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1961 | 12.298260188871199 | -1.04957 | -29.7574 | 4 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1958 | 12.435688708889908 | -1.22174 | -31.2061 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1969 | 13.695405501477392 | -1.09595 | -24.824 | 5 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2281 | 57.390183518013785 | -0.966606 | -21.753 | 12 | 16 | 16 | 0.94 | 0.45 | - | yes | Open |
| 2295 | 57.9014749728669 | -0.943467 | -23.6847 | 11 | 16 | 14 | 0.82 | 0.45 | - | yes | Open |
| 1971 | 58.09867251574792 | -1.04126 | -23.6899 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2291 | 58.36702646729543 | -0.837258 | -19.9376 | 10 | 13 | 12 | 0.71 | 0.55 | - | yes | Open |
| 2286 | 58.43071512599702 | -0.882818 | -22.4478 | 9 | 17 | 17 | 1.00 | 0.36 | - | yes | Open |
| 1778 | 58.791991872409916 | -0.966466 | -17.1018 | 7 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2297 | 59.01480915496941 | -0.973727 | -22.5506 | 11 | 15 | 15 | 0.88 | 0.45 | - | yes | Open |
| 1771 | 59.84187762441071 | -1.04123 | -30.7734 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1766 | 60.631817711192944 | -0.91319 | -24.2612 | 7 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1763 | 60.653579440356104 | -1.07234 | -31.3119 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1774 | 60.92032805873688 | -0.771161 | -11.7976 | 6 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1962 | 62.117610681833504 | -1.08667 | -30.5238 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1957 | 63.51845393719181 | -1.07379 | -22.2037 | 9 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1970 | 63.52779421384398 | -1.26163 | -35.075 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1963 | 64.85238330100844 | -0.954113 | -12.9002 | 8 | 19 | 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
-18.901kcal/mol
Ligand efficiency (LE)
-0.6750kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.373
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
374.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.31
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.88kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
111.60kcal/mol
Minimised FF energy
93.72kcal/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.