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 (-0.821 kcal/mol/HA)
✓ Good fit quality (FQ -7.66)
✗ Very high strain energy (20.9 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-22.169
kcal/mol
LE
-0.821
kcal/mol/HA
Fit Quality
-7.66
FQ (Leeson)
HAC
27
heavy atoms
MW
403
Da
LogP
2.03
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 20.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 3
Clashes 9
Severe clashes 1
| Final rank | 6.313896537521306 | Score | -22.1695 |
|---|---|---|---|
| Inter norm | -0.894306 | Intra norm | 0.0732149 |
| Top1000 | no | Excluded | yes |
| Contacts | 15 | H-bonds | 2 |
| Artifact reason | excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 28.5 | ||
| Residues | A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:TRP47;A:VAL49;A:VAL87 | ||
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 | 10 | Native recall | 0.50 |
| Jaccard | 0.40 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.29 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 976 | 3.725963286202594 | -1.30957 | -33.6603 | 12 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2327 | 4.096964183561333 | -1.05228 | -30.182 | 4 | 18 | 14 | 0.70 | 0.60 | - | no | Open |
| 3072 | 4.4521658121106125 | -0.766941 | -20.0969 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 744 | 4.523667717252291 | -1.25191 | -32.6226 | 7 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 2968 | 4.5596903350546825 | -1.0015 | -27.2048 | 10 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 784 | 4.630887405506052 | -0.901881 | -22.2926 | 2 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 3070 | 4.832518365754668 | -0.893622 | -24.2732 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1245 | 4.890463367622139 | -1.00246 | -29.0104 | 9 | 15 | 1 | 0.05 | 0.00 | - | no | Open |
| 1539 | 4.911094108151013 | -0.728068 | -18.0762 | 6 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 789 | 5.131472184269517 | -0.926251 | -24.8853 | 2 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 787 | 5.548281609924738 | -0.852751 | -21.3044 | 1 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2966 | 5.7005705101682045 | -0.889641 | -22.6382 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1196 | 5.899769271662714 | -0.962721 | -26.2813 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1542 | 6.3127925535131055 | -0.843132 | -22.6989 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 861 | 6.377997963385409 | -0.94121 | -26.6787 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 980 | 6.551701347950366 | -1.1173 | -25.4413 | 9 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 786 | 6.808597452705019 | -0.914363 | -21.2318 | 2 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2964 | 6.886427946353083 | -0.856264 | -23.0552 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1010 | 7.408671293611844 | -1.12176 | -28.2281 | 10 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 992 | 7.41031777306122 | -0.9552 | -20.4555 | 4 | 16 | 1 | 0.05 | 0.00 | - | no | Open |
| 3069 | 5.08222974628391 | -0.901066 | -24.1454 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1199 | 5.3054315442508475 | -0.875079 | -22.9236 | 3 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 788 | 5.595288997168039 | -0.880209 | -24.3479 | 2 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2963 | 5.664947554071436 | -1.02855 | -27.026 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1541 | 5.975886762699564 | -0.76536 | -19.0371 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1011 | 6.101892322098901 | -1.08066 | -26.4646 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1198 | 6.292092672987181 | -0.930634 | -26.173 | 10 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2323 | 6.313896537521306 | -0.894306 | -22.1695 | 2 | 15 | 10 | 0.50 | 0.20 | - | yes | Current |
| 2326 | 6.514535612975343 | -0.987141 | -21.3955 | 4 | 17 | 15 | 0.75 | 0.60 | - | yes | Open |
| 743 | 6.7538176312691025 | -1.19073 | -29.8295 | 8 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1538 | 6.857035124312529 | -0.776205 | -17.5182 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1194 | 7.113236760855778 | -0.866426 | -22.0336 | 3 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2965 | 7.552429621926622 | -0.914149 | -25.3534 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1537 | 7.650336675401466 | -0.796181 | -20.743 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1543 | 7.652962705554535 | -0.850128 | -21.98 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1009 | 7.827333489442097 | -1.0222 | -26.8251 | 7 | 24 | 0 | 0.00 | 0.00 | - | yes | Open |
| 785 | 7.992331552127431 | -0.805383 | -20.8258 | 3 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1195 | 8.088001666503295 | -0.949734 | -24.1142 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 745 | 8.088052672982203 | -1.21569 | -31.7738 | 9 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 978 | 8.239652498200421 | -1.22448 | -31.8995 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3073 | 8.245653336522212 | -0.924839 | -25.7132 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 979 | 8.31593892914662 | -1.21839 | -28.3093 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1013 | 8.470703369671075 | -1.0732 | -28.8909 | 14 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1244 | 8.490601006534428 | -0.960305 | -25.4464 | 8 | 18 | 1 | 0.05 | 0.00 | - | yes | Open |
| 1193 | 8.505495413417659 | -0.902642 | -22.8728 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1197 | 8.642741608851852 | -1.08116 | -27.9486 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1008 | 8.76423981282301 | -0.935135 | -25.7853 | 9 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2325 | 8.796722728576952 | -1.07172 | -28.3571 | 5 | 20 | 16 | 0.80 | 0.20 | - | yes | Open |
| 1540 | 8.925783600326923 | -0.742464 | -15.947 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 746 | 8.968390532111323 | -1.17375 | -31.7016 | 10 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3071 | 8.99057834845964 | -0.784302 | -15.8048 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2967 | 9.170157968850281 | -0.976077 | -27.002 | 9 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2328 | 9.278822190931775 | -0.959989 | -25.8197 | 7 | 10 | 8 | 0.40 | 0.20 | - | yes | Open |
| 862 | 9.295844880558743 | -1.14475 | -30.9484 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 993 | 9.45080372061048 | -0.770327 | -18.0331 | 3 | 17 | 1 | 0.05 | 0.00 | - | yes | Open |
| 977 | 9.585854727229679 | -1.22911 | -31.2395 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1246 | 9.610255930126277 | -1.00961 | -29.4309 | 9 | 12 | 1 | 0.05 | 0.00 | - | yes | Open |
| 3068 | 10.121919958869 | -0.80158 | -21.1804 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1012 | 10.16499353802062 | -1.1408 | -30.4082 | 8 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3074 | 10.225125480925996 | -0.816289 | -20.1152 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 863 | 10.588319598395609 | -1.01589 | -29.1184 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 747 | 10.644785406466566 | -1.0815 | -28.7503 | 8 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2324 | 10.987677217752333 | -0.897714 | -26.3186 | 6 | 17 | 13 | 0.65 | 0.20 | - | yes | Open |
| 991 | 11.328862090659927 | -0.958753 | -24.3683 | 6 | 21 | 1 | 0.05 | 0.00 | - | yes | Open |
| 990 | 11.388062374646408 | -0.983958 | -24.6706 | 6 | 21 | 1 | 0.05 | 0.00 | - | yes | Open |
| 864 | 11.448545983706115 | -1.05756 | -28.2634 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 749 | 12.003813205196298 | -1.04534 | -29.1571 | 11 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 748 | 13.299026769487188 | -1.26034 | -34.3636 | 9 | 22 | 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
-22.169kcal/mol
Ligand efficiency (LE)
-0.8211kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.661
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
403.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.03
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
20.91kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-5.74kcal/mol
Minimised FF energy
-26.64kcal/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.