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 (-0.619 kcal/mol/HA)
✓ Good fit quality (FQ -6.09)
✗ Very high strain energy (26.0 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-19.808
kcal/mol
LE
-0.619
kcal/mol/HA
Fit Quality
-6.09
FQ (Leeson)
HAC
32
heavy atoms
MW
474
Da
LogP
4.53
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 26.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 1
Clashes 7
Severe clashes 2
| Final rank | 57.020530183666594 | Score | -19.8078 |
|---|---|---|---|
| Inter norm | -0.661697 | Intra norm | 0.0427042 |
| Top1000 | no | Excluded | yes |
| Contacts | 17 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 14 clashes; 2 protein clashes | ||
| Residues | A:ALA32;A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:SER44;A:THR180;A:THR83;A:VAL156;A:VAL30;A:VAL31;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 | 15 | Native recall | 0.75 |
| Jaccard | 0.68 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.14 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 784 | 4.340418524383093 | -0.757525 | -23.7416 | 1 | 19 | 16 | 0.80 | 0.20 | - | no | Open |
| 748 | 4.789405360951812 | -0.685116 | -21.5465 | 3 | 16 | 1 | 0.05 | 0.00 | - | no | Open |
| 778 | 4.802068615670731 | -0.67629 | -19.7901 | 0 | 18 | 15 | 0.75 | 0.00 | - | no | Open |
| 742 | 4.985372977299745 | -0.8543 | -24.7081 | 4 | 15 | 1 | 0.05 | 0.00 | - | no | Open |
| 775 | 5.031294907009333 | -0.696668 | -20.9918 | 0 | 16 | 15 | 0.75 | 0.00 | - | no | Open |
| 783 | 5.165149154441218 | -0.645272 | -19.3358 | 0 | 17 | 15 | 0.75 | 0.00 | - | no | Open |
| 777 | 5.283295736017563 | -0.766078 | -25.5034 | 0 | 17 | 15 | 0.75 | 0.00 | - | no | Open |
| 749 | 5.315861828592169 | -0.679466 | -19.4014 | 3 | 15 | 1 | 0.05 | 0.00 | - | no | Open |
| 741 | 5.693979193643358 | -0.748364 | -21.8242 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 740 | 6.386496695805026 | -0.614226 | -17.8216 | 3 | 14 | 1 | 0.05 | 0.00 | - | no | Open |
| 754 | 7.047674852930161 | -0.681204 | -19.5325 | 3 | 15 | 1 | 0.05 | 0.00 | - | no | Open |
| 776 | 54.19192495738549 | -0.792625 | -22.7459 | 0 | 19 | 16 | 0.80 | 0.00 | - | no | Open |
| 752 | 5.787850833341128 | -0.614926 | -18.7937 | 3 | 14 | 1 | 0.05 | 0.00 | - | yes | Open |
| 747 | 6.251409771195268 | -0.624602 | -18.1682 | 2 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 785 | 6.925103903821261 | -0.803088 | -25.2179 | 1 | 19 | 16 | 0.80 | 0.00 | - | yes | Open |
| 753 | 8.14130536068911 | -0.735296 | -19.714 | 4 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 774 | 55.02279697118261 | -0.677019 | -20.5339 | 0 | 16 | 15 | 0.75 | 0.00 | - | yes | Open |
| 743 | 55.36444697198205 | -0.612662 | -19.8329 | 3 | 16 | 1 | 0.05 | 0.00 | - | yes | Open |
| 787 | 55.87287724411718 | -0.806721 | -24.5189 | 1 | 20 | 16 | 0.80 | 0.00 | - | yes | Open |
| 788 | 56.068594449744154 | -0.856492 | -22.4408 | 1 | 18 | 14 | 0.70 | 0.00 | - | yes | Open |
| 782 | 56.10230779739426 | -0.711074 | -21.931 | 0 | 16 | 15 | 0.75 | 0.00 | - | yes | Open |
| 750 | 56.212337480928284 | -0.588608 | -18.583 | 3 | 15 | 1 | 0.05 | 0.00 | - | yes | Open |
| 757 | 56.898512794378306 | -0.665433 | -20.944 | 2 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 746 | 56.9735987506083 | -0.731742 | -22.0924 | 5 | 14 | 1 | 0.05 | 0.00 | - | yes | Open |
| 786 | 57.020530183666594 | -0.661697 | -19.8078 | 1 | 17 | 15 | 0.75 | 0.20 | - | yes | Current |
| 779 | 57.2261228474444 | -0.893563 | -26.3724 | 1 | 19 | 15 | 0.75 | 0.00 | - | yes | Open |
| 755 | 57.36065100177839 | -0.657894 | -21.2804 | 4 | 14 | 1 | 0.05 | 0.00 | - | yes | Open |
| 780 | 57.4082283679076 | -0.91664 | -25.029 | 2 | 18 | 14 | 0.70 | 0.00 | - | yes | Open |
| 758 | 57.45166151440917 | -0.678024 | -18.4681 | 3 | 12 | 1 | 0.05 | 0.00 | - | yes | Open |
| 773 | 57.52288062100218 | -0.640738 | -16.106 | 1 | 17 | 16 | 0.80 | 0.20 | - | yes | Open |
| 751 | 57.730046600408926 | -0.590373 | -18.4773 | 1 | 18 | 1 | 0.05 | 0.00 | - | yes | Open |
| 745 | 57.92997605201672 | -0.794459 | -21.7516 | 5 | 14 | 1 | 0.05 | 0.00 | - | yes | Open |
| 744 | 58.39868436337761 | -0.775625 | -19.6978 | 4 | 17 | 1 | 0.05 | 0.00 | - | yes | Open |
| 781 | 58.868358854299814 | -0.658566 | -21.7467 | 0 | 17 | 15 | 0.75 | 0.00 | - | yes | Open |
| 756 | 59.742434966387954 | -0.755555 | -19.2954 | 5 | 16 | 1 | 0.05 | 0.00 | - | yes | Open |
| 739 | 60.43758286928337 | -0.627951 | -17.7115 | 5 | 14 | 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
-19.808kcal/mol
Ligand efficiency (LE)
-0.6190kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.087
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
32HA
Physicochemical properties
Molecular weight
474.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.53
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
26.02kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
105.93kcal/mol
Minimised FF energy
79.91kcal/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.