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 (-1.143 kcal/mol/HA)
✓ Good fit quality (FQ -10.53)
✓ Good H-bonds (4 bonds)
✗ High strain energy (18.7 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-29.724
kcal/mol
LE
-1.143
kcal/mol/HA
Fit Quality
-10.53
FQ (Leeson)
HAC
26
heavy atoms
MW
391
Da
LogP
2.82
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 18.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 20
π–π 1
Clashes 15
Severe clashes 3
| Final rank | 58.37710793801056 | Score | -29.7239 |
|---|---|---|---|
| Inter norm | -1.06523 | Intra norm | -0.0779948 |
| Top1000 | no | Excluded | yes |
| Contacts | 19 | H-bonds | 4 |
| Artifact reason | excluded; geometry warning; 4 clashes; 3 protein clashes | ||
| Residues | A:ALA10;A:ARG29;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR57;A:TRP25;A:TYR122;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 | 15 | Native recall | 0.71 |
| Jaccard | 0.60 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2774 | 2.6071016973128147 | -0.732566 | -18.8197 | 2 | 15 | 15 | 0.71 | 0.00 | - | no | Open |
| 2767 | 3.043259359015903 | -0.920843 | -21.8226 | 4 | 18 | 18 | 0.86 | 0.20 | - | no | Open |
| 1705 | 3.5302308448973934 | -0.7206 | -24.1022 | 10 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2755 | 3.6935380066349284 | -1.03463 | -30.9795 | 4 | 18 | 18 | 0.86 | 0.20 | - | no | Open |
| 2771 | 3.8444171069877404 | -0.798029 | -22.0375 | 2 | 16 | 16 | 0.76 | 0.20 | - | no | Open |
| 2141 | 3.886996885900184 | -0.554023 | -16.6623 | 5 | 7 | 0 | 0.00 | 0.00 | - | no | Open |
| 1922 | 3.9172899123036684 | -0.844356 | -19.1153 | 5 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 2138 | 4.072249466583361 | -0.673148 | -18.1887 | 6 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 2759 | 4.330106177134129 | -0.719901 | -21.6255 | 1 | 16 | 16 | 0.76 | 0.20 | - | no | Open |
| 1918 | 4.429192941165243 | -0.621166 | -18.996 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2758 | 4.544706265333833 | -0.828753 | -19.5171 | 1 | 18 | 18 | 0.86 | 0.00 | - | no | Open |
| 2143 | 4.723422078008853 | -0.679012 | -20.654 | 7 | 7 | 0 | 0.00 | 0.00 | - | no | Open |
| 1940 | 5.226500135725851 | -0.849729 | -21.7423 | 10 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1935 | 5.37606364987485 | -0.586332 | -14.9979 | 8 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 2140 | 5.652461337795636 | -0.679996 | -16.8442 | 6 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1917 | 5.853059892788885 | -1.00476 | -26.4474 | 10 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1916 | 5.880275271154012 | -0.9513 | -20.5745 | 9 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1932 | 6.1087873992282935 | -0.752113 | -20.5884 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2136 | 6.131945169420289 | -0.665958 | -14.0307 | 6 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2778 | 4.373637050072812 | -0.728954 | -17.5542 | 2 | 16 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1692 | 5.09623530851213 | -0.944614 | -22.9221 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2779 | 5.228544836521466 | -0.829371 | -24.2926 | 2 | 19 | 19 | 0.90 | 0.20 | - | yes | Open |
| 2766 | 5.29238849630405 | -0.742124 | -16.9107 | 1 | 19 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1929 | 5.336910895248899 | -0.900687 | -24.5388 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1931 | 5.504624231542808 | -0.492784 | -16.9986 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1697 | 5.549992501568688 | -0.730968 | -20.5503 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1685 | 5.8228107807196725 | -0.906285 | -20.8001 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1943 | 5.848825450139108 | -0.552828 | -17.5549 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1687 | 5.865011090321273 | -0.967407 | -20.8516 | 8 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1693 | 5.901892381604285 | -0.801672 | -22.4015 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2142 | 5.944674825148249 | -0.40971 | -12.409 | 4 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1930 | 6.007825182608521 | -0.630145 | -17.4724 | 7 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2135 | 6.054462555563564 | -0.726783 | -16.2907 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1691 | 6.073481710408983 | -0.965606 | -28.698 | 9 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1696 | 6.20164003677062 | -0.925098 | -24.2708 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1941 | 6.207522443024847 | -0.776999 | -19.4101 | 9 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1686 | 6.216009215746908 | -0.86757 | -31.787 | 11 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1925 | 6.2976539341240105 | -0.817986 | -23.8435 | 8 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1684 | 6.354901797197911 | -1.10219 | -28.6303 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2769 | 6.5354650675172605 | -1.08705 | -27.5681 | 5 | 18 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2763 | 6.587491967346873 | -0.847382 | -14.5429 | 5 | 19 | 15 | 0.71 | 0.20 | - | yes | Open |
| 1937 | 6.606120486184705 | -0.775708 | -18.4828 | 10 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1702 | 6.702807715950843 | -0.672772 | -19.5192 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1933 | 6.733027134023812 | -0.879349 | -23.4289 | 9 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2754 | 6.819569547147929 | -0.771305 | -22.7871 | 6 | 15 | 10 | 0.48 | 0.20 | - | yes | Open |
| 1706 | 6.844804792626528 | -0.687979 | -21.0388 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1936 | 6.857768024183146 | -0.7717 | -18.0943 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1926 | 6.895521163543791 | -0.815707 | -22.5476 | 9 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1695 | 6.962955740347526 | -0.954648 | -27.1629 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1701 | 6.993990717855353 | -0.805938 | -17.0745 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2146 | 7.042654974000133 | -0.36678 | -12.4474 | 2 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1690 | 7.059449188071679 | -0.847979 | -21.4483 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1939 | 7.1976117843279885 | -0.830476 | -21.3115 | 7 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2753 | 7.301954066434254 | -1.13938 | -26.4208 | 6 | 20 | 16 | 0.76 | 0.20 | - | yes | Open |
| 1710 | 7.350017526388442 | -0.848401 | -24.2085 | 10 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2775 | 7.595309048362045 | -0.780267 | -14.0936 | 7 | 16 | 16 | 0.76 | 0.20 | - | yes | Open |
| 1700 | 7.679708311049689 | -1.0146 | -20.0081 | 10 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2761 | 7.7634006147588766 | -1.12251 | -29.591 | 5 | 20 | 15 | 0.71 | 0.20 | - | yes | Open |
| 1920 | 7.785992719383989 | -0.87187 | -24.6168 | 8 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1704 | 7.851455751950241 | -0.975115 | -21.7503 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1927 | 7.9406717956897515 | -0.574898 | -13.8404 | 8 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2768 | 8.013049620037748 | -1.15427 | -33.2433 | 6 | 19 | 15 | 0.71 | 0.20 | - | yes | Open |
| 1688 | 8.173270262275334 | -1.16114 | -26.1024 | 7 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1921 | 8.22002918879549 | -0.928184 | -23.4568 | 9 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2756 | 8.22214990598928 | -1.0719 | -28.6593 | 4 | 19 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2145 | 8.314350717116069 | -0.47186 | -13.1627 | 6 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2760 | 8.58265220347153 | -1.06629 | -29.8852 | 5 | 19 | 15 | 0.71 | 0.40 | - | yes | Open |
| 1707 | 8.894715974025228 | -1.0055 | -25.8593 | 7 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2776 | 9.282417342363795 | -0.995038 | -27.1543 | 4 | 18 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2764 | 9.453516133029156 | -0.988319 | -28.6449 | 5 | 18 | 15 | 0.71 | 0.40 | - | yes | Open |
| 1708 | 9.62860652932097 | -1.06071 | -24.552 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2773 | 9.676659989562824 | -1.01548 | -22.7488 | 5 | 19 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2137 | 54.43384590937759 | -0.624779 | -15.5523 | 6 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2139 | 54.5644272713566 | -0.679667 | -16.0856 | 5 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1928 | 54.975295602353285 | -0.628645 | -21.0362 | 8 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1919 | 55.07691187846655 | -0.583943 | -23.7926 | 7 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1942 | 55.10090857977347 | -0.72027 | -20.0127 | 5 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1934 | 56.069267770304755 | -0.566532 | -12.581 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1694 | 56.071052026761535 | -0.866613 | -22.516 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1683 | 56.15102939473227 | -1.09015 | -22.8865 | 11 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1923 | 56.25209734428218 | -0.508859 | -18.244 | 7 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1924 | 56.343861335669175 | -0.990874 | -29.7135 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1699 | 56.54518855037415 | -0.93691 | -22.2314 | 13 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1938 | 56.69157104230949 | -0.769926 | -21.8995 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1698 | 56.87722844753857 | -0.869909 | -20.8759 | 11 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2762 | 56.99808922097899 | -0.820239 | -19.1365 | 1 | 16 | 14 | 0.67 | 0.00 | - | yes | Open |
| 2770 | 57.12034028071646 | -0.806544 | -18.5244 | 5 | 16 | 13 | 0.62 | 0.20 | - | yes | Open |
| 1689 | 57.217431507740116 | -0.936204 | -23.0634 | 10 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1703 | 57.27191929650162 | -0.906345 | -15.9106 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2757 | 57.35105253464508 | -1.05417 | -23.4664 | 6 | 20 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2144 | 57.52609822784926 | -0.605944 | -14.0422 | 7 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2772 | 57.53749155297208 | -1.02988 | -26.5073 | 6 | 18 | 15 | 0.71 | 0.20 | - | yes | Open |
| 2777 | 57.53960804935506 | -0.973574 | -24.2313 | 4 | 20 | 15 | 0.71 | 0.20 | - | yes | Open |
| 1709 | 57.98549485933978 | -0.752307 | -20.8675 | 11 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2765 | 58.37710793801056 | -1.06523 | -29.7239 | 4 | 19 | 15 | 0.71 | 0.20 | - | yes | Current |
| 2752 | 60.31182670960422 | -0.982251 | -25.2332 | 5 | 22 | 17 | 0.81 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-29.724kcal/mol
Ligand efficiency (LE)
-1.1432kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.533
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
391.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.82
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
18.73kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
90.97kcal/mol
Minimised FF energy
72.24kcal/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.