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
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.315 kcal/mol/HA)
✓ Good fit quality (FQ -10.78)
✓ Strong H-bond network (7 bonds)
✗ Moderate strain (6.7 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-24.990
kcal/mol
LE
-1.315
kcal/mol/HA
Fit Quality
-10.78
FQ (Leeson)
HAC
19
heavy atoms
MW
281
Da
LogP
1.69
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes
Interaction summary
Collapsible panels
H-bonds 7
Hydrophobic 23
π–π 1
Clashes 11
Severe clashes 3
| Final rank | 8.330276994044144 | Score | -24.9899 |
|---|---|---|---|
| Inter norm | -1.46998 | Intra norm | 0.154728 |
| Top1000 | no | Excluded | yes |
| Contacts | 15 | H-bonds | 7 |
| Artifact reason | excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 28.2 | ||
| Residues | A:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49 | ||
Protein summary
225 residues
| Protein target | T03 | Atoms | 3428 |
|---|---|---|---|
| Residues | 225 | Chains | 2 |
| Residue summary | LEU:380; ARG:360; VAL:272; LYS:264; ALA:240; GLU:240; PRO:224; PHE:180; THR:154; ILE:152; SER:132; TYR:126; GLN:119; ASN:98; GLY:84; NDP:74 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 3CL9 | Contacts | 20 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 9 |
| IFP residues | A:ALA32; A:ARG97; A:ASP52; A:ILE45; A:LEU94; A:LYS57; A:MET53; A:NDP301; A:PHE56; A:PHE91; A:PRO88; A:SER86; A:THR180; A:THR54; A:THR83; A:TYR162; A:VAL156; A:VAL30; A:VAL31; A:VAL87 | ||
| Current overlap | 11 | Native recall | 0.55 |
| Jaccard | 0.46 | RMSD | - |
| H-bond strict | 4 | Strict recall | 0.57 |
| H-bond same residue+role | 4 | Role recall | 0.80 |
| H-bond same residue | 4 | Residue recall | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2039 | 3.549735966933124 | -1.42851 | -23.4727 | 14 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 3673 | 3.638602882427551 | -1.02799 | -20.3249 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 3665 | 4.133252662485862 | -1.27997 | -22.0242 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2574 | 4.264167049998644 | -1.29209 | -21.4416 | 8 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1707 | 4.333525011886737 | -1.56383 | -27.755 | 8 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2918 | 4.770299314052317 | -1.12452 | -22.4336 | 4 | 13 | 12 | 0.60 | 0.20 | - | no | Open |
| 2030 | 4.825236162007743 | -1.65515 | -27.385 | 15 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2569 | 5.273611388190108 | -1.25496 | -21.1412 | 10 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2028 | 5.816264831744462 | -1.62276 | -27.5206 | 13 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1714 | 5.01665857856344 | -1.49329 | -27.6719 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3678 | 5.486701302402902 | -0.977565 | -17.4722 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3671 | 5.585014286334892 | -1.01023 | -20.4171 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2583 | 5.661650691633461 | -1.36546 | -27.2463 | 15 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2572 | 5.6779440631996625 | -1.4772 | -24.921 | 10 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2568 | 5.753105136463751 | -1.32835 | -24.6241 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3676 | 5.8068731190783875 | -1.24683 | -19.864 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3675 | 5.978959077556322 | -0.910667 | -11.254 | 7 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1718 | 6.133295768265199 | -1.44701 | -23.929 | 12 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3670 | 6.4089535584960675 | -1.13145 | -23.4976 | 8 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2042 | 6.4773070560426795 | -1.58655 | -27.4987 | 15 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3667 | 6.5725150656497 | -0.892223 | -12.9262 | 11 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2585 | 6.638632029132707 | -1.41198 | -23.4842 | 14 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3666 | 6.744860448336493 | -1.12426 | -20.573 | 7 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3669 | 7.062312638361596 | -0.935732 | -19.1994 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1719 | 7.281260572837796 | -1.47879 | -22.4258 | 10 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3672 | 7.393109485084568 | -1.15089 | -21.5205 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1709 | 7.401770554552443 | -1.52982 | -22.0159 | 11 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2036 | 7.416024509310123 | -1.50064 | -26.2237 | 12 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2576 | 7.416949130808794 | -1.38517 | -28.5343 | 12 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1710 | 7.4268531012341175 | -1.48941 | -21.5808 | 12 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2584 | 7.623205278873259 | -1.51576 | -24.9461 | 10 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2575 | 7.688775919795076 | -1.20887 | -22.6529 | 12 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2034 | 7.716924334582905 | -1.54287 | -29.392 | 15 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1716 | 7.8090898938553615 | -1.51365 | -27.9745 | 9 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2040 | 7.854399783652202 | -1.62786 | -27.3243 | 16 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2038 | 7.889347588400547 | -1.52266 | -26.831 | 15 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2029 | 7.9108777584848795 | -1.5459 | -22.18 | 14 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2578 | 8.125188483670025 | -1.42395 | -25.8974 | 12 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2025 | 8.166823936204597 | -1.34358 | -21.7813 | 13 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2910 | 8.330276994044144 | -1.46998 | -24.9899 | 7 | 15 | 11 | 0.55 | 0.80 | - | yes | Current |
| 2922 | 8.343432011301642 | -1.03393 | -16.1782 | 4 | 14 | 11 | 0.55 | 0.20 | - | yes | Open |
| 2573 | 8.478177855335364 | -1.41279 | -27.9098 | 15 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1715 | 8.543560633666765 | -1.44527 | -26.8045 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1713 | 8.573348375391955 | -1.53172 | -26.6162 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2582 | 8.626493868900775 | -1.38945 | -23.9539 | 11 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2031 | 8.630267358242527 | -1.27896 | -22.5149 | 11 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2035 | 8.839003764742905 | -1.65061 | -29.2844 | 15 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3668 | 8.849136513649114 | -1.12415 | -18.8226 | 10 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2916 | 8.874451228749926 | -1.16956 | -24.1522 | 5 | 10 | 9 | 0.45 | 0.20 | - | yes | Open |
| 3674 | 8.970815451428646 | -1.00984 | -17.7592 | 13 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2919 | 9.13020380750966 | -1.42943 | -26.7147 | 11 | 9 | 5 | 0.25 | 0.20 | - | yes | Open |
| 3677 | 9.428584043366678 | -0.884556 | -10.9349 | 7 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2037 | 9.429862239569605 | -1.48667 | -25.9775 | 16 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2027 | 9.744707893522172 | -1.66906 | -29.2551 | 16 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2041 | 9.796382875144197 | -1.38741 | -21.6354 | 14 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2033 | 9.859757958805139 | -1.51277 | -26.3095 | 16 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2913 | 9.878020222811717 | -1.66205 | -25.8961 | 12 | 9 | 5 | 0.25 | 0.20 | - | yes | Open |
| 1712 | 9.941062987355778 | -1.65375 | -29.5709 | 16 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2580 | 10.098053460436414 | -1.49435 | -27.3916 | 12 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1720 | 10.18868011874877 | -1.58632 | -22.2559 | 16 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1711 | 10.407516783081402 | -1.50504 | -27.4387 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2570 | 10.781348722160669 | -1.50282 | -25.1188 | 12 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2579 | 10.814095175536917 | -1.2396 | -19.8384 | 12 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2911 | 10.959189134130861 | -1.52942 | -26.7971 | 12 | 10 | 6 | 0.30 | 0.20 | - | yes | Open |
| 1717 | 11.065922561935988 | -1.51896 | -23.6703 | 10 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2920 | 11.10390431449606 | -1.27841 | -18.5627 | 8 | 10 | 6 | 0.30 | 0.20 | - | yes | Open |
| 2921 | 11.237260784003606 | -1.1888 | -21.0601 | 5 | 9 | 6 | 0.30 | 0.20 | - | yes | Open |
| 2032 | 11.512221316073056 | -1.41936 | -23.8683 | 14 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2026 | 11.793445114789256 | -1.39731 | -21.0846 | 14 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2912 | 11.821650546061788 | -1.21257 | -16.5576 | 10 | 15 | 11 | 0.55 | 0.80 | - | yes | Open |
| 2914 | 11.958950890344646 | -1.25656 | -21.9134 | 5 | 9 | 6 | 0.30 | 0.20 | - | yes | Open |
| 2917 | 12.320887256535297 | -1.34611 | -27.0036 | 9 | 9 | 6 | 0.30 | 0.20 | - | yes | Open |
| 2923 | 12.70429650157371 | -1.32693 | -22.1348 | 12 | 10 | 6 | 0.30 | 0.20 | - | yes | Open |
| 2577 | 12.942106748730076 | -1.36019 | -24.5984 | 15 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2915 | 13.077513365601247 | -1.34247 | -27.3448 | 12 | 10 | 6 | 0.30 | 0.20 | - | yes | Open |
| 1708 | 14.610345826042614 | -1.69927 | -33.1881 | 11 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2581 | 15.129664515266747 | -1.43314 | -26.7429 | 15 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2571 | 15.257430137656062 | -1.45668 | -26.1944 | 14 | 15 | 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
-24.990kcal/mol
Ligand efficiency (LE)
-1.3153kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.781
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
280.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.69
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
6.68kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
71.63kcal/mol
Minimised FF energy
64.95kcal/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.