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
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.157 kcal/mol/HA)
✓ Good fit quality (FQ -10.37)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (27.4 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-27.764
kcal/mol
LE
-1.157
kcal/mol/HA
Fit Quality
-10.37
FQ (Leeson)
HAC
24
heavy atoms
MW
348
Da
LogP
1.17
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 27.4 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 1
Clashes 6
Severe clashes 1
| Final rank | 5.625356717822212 | Score | -27.7635 |
|---|---|---|---|
| Inter norm | -1.04825 | Intra norm | -0.108565 |
| Top1000 | no | Excluded | yes |
| Contacts | 18 | H-bonds | 5 |
| Artifact reason | excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 35.2 | ||
| Residues | A:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE56;A:PRO88;A:SER44;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;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 | 14 | Native recall | 0.70 |
| Jaccard | 0.58 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 3064 | 4.1461985221446005 | -1.00488 | -23.6496 | 4 | 17 | 13 | 0.65 | 0.00 | - | no | Open |
| 3066 | 4.146591286063036 | -0.933027 | -23.5738 | 5 | 12 | 9 | 0.45 | 0.20 | - | no | Open |
| 3625 | 4.165401200287078 | -0.93556 | -19.3311 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 3644 | 4.348982891149182 | -0.850927 | -17.4998 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 3062 | 4.46857954538135 | -0.947495 | -24.2435 | 6 | 12 | 9 | 0.45 | 0.20 | - | no | Open |
| 3654 | 4.5619925489145725 | -0.922731 | -22.3574 | 5 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 3070 | 4.585564715739218 | -1.10938 | -26.1534 | 6 | 12 | 9 | 0.45 | 0.20 | - | no | Open |
| 3766 | 4.629240218627893 | -0.78282 | -18.3119 | 1 | 13 | 1 | 0.05 | 0.00 | - | no | Open |
| 3069 | 4.691005412872953 | -0.938092 | -27.3175 | 6 | 14 | 11 | 0.55 | 0.20 | - | no | Open |
| 3627 | 4.75581119569962 | -0.782236 | -18.6532 | 5 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 3067 | 4.763781705662966 | -0.920194 | -18.6927 | 4 | 17 | 14 | 0.70 | 0.00 | - | no | Open |
| 3640 | 5.397226597046528 | -0.873584 | -21.4154 | 3 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 3055 | 5.818515926219213 | -1.10293 | -23.1743 | 8 | 18 | 14 | 0.70 | 0.40 | - | no | Open |
| 3769 | 6.0752613122894985 | -0.820119 | -15.5366 | 3 | 10 | 1 | 0.05 | 0.00 | - | no | Open |
| 3638 | 6.408787709784012 | -0.904033 | -20.3595 | 9 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2241 | 6.937423581019046 | -1.10638 | -19.6424 | 8 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 3647 | 4.725823141582486 | -0.746532 | -11.8985 | 6 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3641 | 4.90754254865842 | -0.798936 | -18.5164 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3645 | 5.058747096462319 | -0.708452 | -15.3487 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3643 | 5.064239452914867 | -0.806908 | -18.5514 | 3 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3633 | 5.10092975786127 | -0.839152 | -19.3916 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3059 | 5.179090253450428 | -1.01851 | -21.8772 | 4 | 16 | 13 | 0.65 | 0.00 | - | yes | Open |
| 3773 | 5.201331352810307 | -0.79618 | -20.0459 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3655 | 5.487410466294721 | -0.829096 | -15.5162 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3061 | 5.625356717822212 | -1.04825 | -27.7635 | 5 | 18 | 14 | 0.70 | 0.00 | - | yes | Current |
| 3631 | 5.692617286506239 | -0.782191 | -13.8395 | 5 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3632 | 5.69347810884893 | -0.896291 | -18.9655 | 9 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3650 | 5.737747579306103 | -0.714783 | -17.8211 | 5 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3057 | 6.025316427455686 | -1.09005 | -28.9002 | 6 | 14 | 11 | 0.55 | 0.20 | - | yes | Open |
| 3772 | 6.1937204938839585 | -0.904518 | -14.5703 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3630 | 6.194456626671305 | -0.8844 | -20.5799 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3065 | 6.253601521256837 | -0.950591 | -22.3309 | 6 | 16 | 12 | 0.60 | 0.20 | - | yes | Open |
| 3770 | 6.56967472504669 | -0.799217 | -16.7222 | 6 | 11 | 1 | 0.05 | 0.00 | - | yes | Open |
| 3764 | 6.578392974504651 | -0.815255 | -19.7253 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3765 | 6.609766617004576 | -0.963975 | -24.3762 | 9 | 13 | 1 | 0.05 | 0.00 | - | yes | Open |
| 2233 | 6.659779447986396 | -0.976595 | -23.4897 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3763 | 6.722771975645919 | -0.888938 | -23.145 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3628 | 6.841632195954947 | -0.846467 | -17.0778 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2245 | 6.909891357450137 | -1.06558 | -26.4813 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3636 | 7.017522493182806 | -0.852001 | -19.2962 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3776 | 7.023562984830552 | -0.902695 | -21.0251 | 5 | 14 | 1 | 0.05 | 0.00 | - | yes | Open |
| 3761 | 7.166285335740073 | -0.950265 | -21.8355 | 8 | 13 | 1 | 0.05 | 0.00 | - | yes | Open |
| 3637 | 7.340039406535796 | -0.848822 | -19.3501 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2236 | 7.352863830227376 | -0.925542 | -21.7332 | 9 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3768 | 7.384660232709628 | -0.851289 | -20.8768 | 6 | 14 | 1 | 0.05 | 0.00 | - | yes | Open |
| 2234 | 7.640713507204186 | -0.957825 | -24.4777 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3774 | 7.728124492078615 | -0.759058 | -16.5157 | 5 | 13 | 1 | 0.05 | 0.00 | - | yes | Open |
| 3058 | 7.804842971820091 | -1.05156 | -22.562 | 6 | 11 | 8 | 0.40 | 0.20 | - | yes | Open |
| 3648 | 8.034414047810502 | -0.846851 | -17.6121 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2246 | 8.120141711900114 | -0.80187 | -19.8833 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2244 | 8.250800526207481 | -0.952888 | -16.1609 | 9 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3634 | 8.379544255817759 | -0.979159 | -25.976 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2242 | 8.381052889125415 | -0.831177 | -19.0033 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2232 | 8.611519089836873 | -0.995659 | -15.9855 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2237 | 8.754437315400292 | -1.12249 | -23.8496 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3651 | 9.049477774825087 | -0.987297 | -18.6233 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3652 | 9.385962672970553 | -0.813678 | -15.279 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2238 | 9.653711522995089 | -0.810553 | -19.1673 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3624 | 9.655077060162508 | -0.943027 | -20.5793 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2240 | 10.115103336732627 | -1.00638 | -18.9832 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3060 | 54.489554017524064 | -1.03253 | -24.8208 | 4 | 18 | 15 | 0.75 | 0.00 | - | yes | Open |
| 3063 | 55.190301869155824 | -0.922548 | -20.4005 | 5 | 16 | 13 | 0.65 | 0.20 | - | yes | Open |
| 3646 | 55.617254455662085 | -0.86636 | -20.0708 | 5 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3629 | 56.10860670122753 | -0.855912 | -14.336 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3762 | 56.25244599072992 | -0.868487 | -16.2395 | 6 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3775 | 56.69436540167672 | -0.849201 | -24.0153 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3771 | 56.78198523464141 | -0.820616 | -19.7877 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3767 | 57.154824481623486 | -0.878803 | -23.18 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3068 | 57.292044560845156 | -1.09042 | -17.1117 | 7 | 18 | 15 | 0.75 | 0.20 | - | yes | Open |
| 3056 | 57.29610526850192 | -1.12567 | -20.7679 | 8 | 18 | 14 | 0.70 | 0.20 | - | yes | Open |
| 3626 | 57.58892113232332 | -1.09007 | -27.4747 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3642 | 57.795466749754674 | -0.971261 | -25.9935 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2247 | 57.89584882205131 | -0.828307 | -13.0901 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3639 | 58.462503902756666 | -0.769452 | -18.9869 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3635 | 58.479556603539734 | -0.914957 | -20.8593 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3649 | 58.5652837974872 | -0.760365 | -18.4942 | 7 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3653 | 58.97184111990686 | -0.991733 | -19.8959 | 7 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2235 | 60.08173433432097 | -0.875289 | -15.4975 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2243 | 60.19167346509906 | -0.7296 | -12.1631 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2239 | 61.137338234154804 | -0.91797 | -16.4694 | 9 | 17 | 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
-27.764kcal/mol
Ligand efficiency (LE)
-1.1568kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.367
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
348.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.17
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.42kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
104.83kcal/mol
Minimised FF energy
77.41kcal/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.