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 (-0.628 kcal/mol/HA)
✓ Good fit quality (FQ -6.38)
✗ Very high strain energy (31.0 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-22.606
kcal/mol
LE
-0.628
kcal/mol/HA
Fit Quality
-6.38
FQ (Leeson)
HAC
36
heavy atoms
MW
491
Da
LogP
1.74
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 31.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 0
Clashes 10
Severe clashes 0
| Final rank | 56.245860078715694 | Score | -22.6062 |
|---|---|---|---|
| Inter norm | -0.643961 | Intra norm | 0.0160108 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 2 |
| Artifact reason | geometry warning; 19 clashes; 10 protein contact clashes | ||
| Residues | A:ARG48;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR83;A:TRP47;A:VAL156;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 | 13 | Native recall | 0.65 |
| Jaccard | 0.57 | 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
No π–π interactions detected for this pose.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 725 | 5.199885171737721 | -0.373154 | -11.7603 | 2 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 813 | 5.438724231327866 | -0.613242 | -17.8402 | 1 | 17 | 13 | 0.65 | 0.20 | - | no | Open |
| 723 | 5.695403228454068 | -0.48202 | -11.8762 | 5 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 618 | 5.779813374236834 | -0.507317 | -17.5796 | 3 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 628 | 5.88661790051481 | -0.445314 | -15.2601 | 1 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 810 | 6.071782156386927 | -0.635258 | -16.9639 | 3 | 17 | 16 | 0.80 | 0.60 | - | no | Open |
| 817 | 6.138229816692879 | -0.603963 | -13.4544 | 1 | 17 | 17 | 0.85 | 0.20 | - | no | Open |
| 829 | 6.188492676857888 | -0.692845 | -24.9088 | 2 | 19 | 17 | 0.85 | 0.00 | - | no | Open |
| 832 | 6.3110502613069 | -0.610485 | -21.7531 | 2 | 15 | 13 | 0.65 | 0.20 | - | no | Open |
| 721 | 6.510682654594804 | -0.374439 | -14.4296 | 2 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 620 | 6.76614321635318 | -0.408022 | -12.4639 | 3 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 824 | 55.03577249093066 | -0.656758 | -22.8915 | 1 | 15 | 13 | 0.65 | 0.00 | - | no | Open |
| 814 | 55.27974486958857 | -0.705705 | -24.2204 | 2 | 17 | 13 | 0.65 | 0.20 | - | no | Open |
| 822 | 55.358303497511955 | -0.709666 | -22.4297 | 3 | 18 | 14 | 0.70 | 0.20 | - | no | Open |
| 615 | 55.387057998275594 | -0.458053 | -12.8361 | 2 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 816 | 55.39732143466571 | -0.601715 | -14.7845 | 2 | 14 | 13 | 0.65 | 0.00 | - | no | Open |
| 823 | 56.245860078715694 | -0.643961 | -22.6062 | 2 | 16 | 13 | 0.65 | 0.20 | - | no | Current |
| 827 | 6.753989161066888 | -0.763512 | -27.1071 | 4 | 20 | 18 | 0.90 | 0.60 | - | yes | Open |
| 732 | 55.509814002780686 | -0.445583 | -15.1562 | 4 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 815 | 55.8151728838121 | -0.666318 | -24.5877 | 2 | 17 | 13 | 0.65 | 0.20 | - | yes | Open |
| 726 | 55.82624142422725 | -0.544834 | -17.1273 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 809 | 55.884853218744134 | -0.712385 | -21.9714 | 3 | 18 | 17 | 0.85 | 0.60 | - | yes | Open |
| 821 | 55.91760706468468 | -0.688925 | -18.6027 | 2 | 18 | 14 | 0.70 | 0.20 | - | yes | Open |
| 735 | 56.033940821903826 | -0.512937 | -16.6195 | 2 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 736 | 56.15690983372645 | -0.531885 | -15.6928 | 4 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 811 | 56.272050947894876 | -0.703589 | -14.4132 | 4 | 18 | 16 | 0.80 | 0.60 | - | yes | Open |
| 727 | 56.57152165724404 | -0.495203 | -16.4483 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 730 | 56.63752702801069 | -0.461127 | -12.0861 | 3 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 626 | 56.687903728124695 | -0.578336 | -10.0774 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 831 | 56.72188223439526 | -0.617275 | -7.48477 | 1 | 16 | 15 | 0.75 | 0.20 | - | yes | Open |
| 617 | 57.039624301924675 | -0.492991 | -18.7104 | 1 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 830 | 57.158894875502995 | -0.686879 | -23.4326 | 5 | 18 | 15 | 0.75 | 0.60 | - | yes | Open |
| 627 | 57.17316114486377 | -0.495594 | -14.5016 | 3 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 629 | 57.18042319281949 | -0.52033 | -19.2153 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 731 | 57.314009543389886 | -0.519995 | -16.3468 | 3 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 722 | 57.37494547872849 | -0.469582 | -16.0651 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 826 | 57.5399059241514 | -0.73814 | -13.1352 | 4 | 19 | 15 | 0.75 | 0.60 | - | yes | Open |
| 625 | 57.623684632372495 | -0.529004 | -13.5881 | 1 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 820 | 57.63629711858755 | -0.659707 | -20.6912 | 0 | 15 | 13 | 0.65 | 0.00 | - | yes | Open |
| 624 | 57.73854054201422 | -0.585526 | -19.5347 | 7 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 728 | 57.7928563403071 | -0.50665 | -15.4666 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 818 | 57.825021263165006 | -0.63386 | -16.1063 | 2 | 13 | 10 | 0.50 | 0.00 | - | yes | Open |
| 724 | 58.042435412022456 | -0.438091 | -10.5396 | 3 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 729 | 58.191732226554755 | -0.440114 | -9.83591 | 3 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 819 | 58.30916741085935 | -0.703206 | -19.838 | 1 | 20 | 16 | 0.80 | 0.20 | - | yes | Open |
| 622 | 58.58757294992907 | -0.508848 | -16.5846 | 3 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 616 | 58.66803904314661 | -0.701244 | -14.3967 | 4 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 733 | 59.002846100583334 | -0.563769 | -16.8478 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 734 | 59.460376526810194 | -0.537622 | -16.7143 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 623 | 59.58379506226615 | -0.52905 | -17.777 | 3 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 828 | 59.88941444782486 | -0.633467 | -18.4391 | 2 | 18 | 16 | 0.80 | 0.00 | - | yes | Open |
| 825 | 59.93161040595322 | -0.700894 | -21.6618 | 4 | 21 | 15 | 0.75 | 0.60 | - | yes | Open |
| 812 | 60.27085877012976 | -0.67077 | -23.4406 | 2 | 19 | 16 | 0.80 | 0.00 | - | yes | Open |
| 619 | 60.63469808226914 | -0.519981 | -18.5032 | 3 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 614 | 60.72631531866858 | -0.529667 | -15.7272 | 3 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 621 | 61.435183854339286 | -0.491928 | -12.9227 | 5 | 13 | 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
-22.606kcal/mol
Ligand efficiency (LE)
-0.6280kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.382
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
36HA
Physicochemical properties
Molecular weight
490.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.74
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
30.95kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
120.66kcal/mol
Minimised FF energy
89.71kcal/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.