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 (-0.401 kcal/mol/HA)
✓ Good fit quality (FQ -3.98)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (41.2 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-13.246
kcal/mol
LE
-0.401
kcal/mol/HA
Fit Quality
-3.98
FQ (Leeson)
HAC
33
heavy atoms
MW
447
Da
LogP
2.78
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 41.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 3
Clashes 3
Severe clashes 0
| Final rank | 6.477716366125133 | Score | -13.2458 |
|---|---|---|---|
| Inter norm | -0.65885 | Intra norm | 0.257461 |
| Top1000 | no | Excluded | yes |
| Contacts | 16 | H-bonds | 3 |
| Artifact reason | excluded; hard geometry fail; 1 severe clash; 3 protein contact clashes; high strain Δ 52.5 | ||
| Residues | A:ARG17;A:GLY190;A:HIS241;A:LEU188;A:LEU189;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:PRO117;A:TYR191;A:TYR194;A:VAL230;D:ARG287 | ||
Protein summary
308 residues
| Protein target | T04 | Atoms | 4210 |
|---|---|---|---|
| Residues | 308 | Chains | 3 |
| Residue summary | LEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 7PXX | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 8 |
| IFP residues | A:ARG17; A:ASP181; A:GLY225; A:HIS241; A:LEU188; A:LEU226; A:LEU229; A:LYS198; A:MET233; A:NDP302; A:PHE113; A:PRO115; A:SER111; A:SER112; A:SER227; A:TYR191; A:TYR194; A:VAL230; D:ARG287 | ||
| Current overlap | 13 | Native recall | 0.68 |
| Jaccard | 0.59 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.33 |
| H-bond same residue+role | 2 | Role recall | 0.40 |
| H-bond same residue | 2 | Residue recall | 0.40 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1299 | 5.752180216571295 | -0.768978 | -16.8738 | 3 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 827 | 6.406292800265652 | -0.596367 | -11.4458 | 5 | 13 | 12 | 0.63 | 0.20 | - | no | Open |
| 1303 | 6.465793938784395 | -0.635253 | -15.7051 | 2 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1050 | 6.54588703754338 | -0.984045 | -28.9382 | 8 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 1732 | 6.658729660090414 | -0.440653 | -6.02426 | 8 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 3130 | 7.382563025709787 | -0.550936 | -9.26817 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1049 | 7.568665222351072 | -0.964885 | -23.2533 | 12 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 795 | 9.144947144102693 | -0.689423 | -14.8045 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 831 | 6.477716366125133 | -0.65885 | -13.2458 | 3 | 16 | 13 | 0.68 | 0.40 | - | yes | Current |
| 1729 | 6.892186765656801 | -0.472582 | -10.4809 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 830 | 6.921351728111539 | -0.614096 | -10.0328 | 5 | 13 | 12 | 0.63 | 0.40 | - | yes | Open |
| 3131 | 7.715012804359663 | -0.542545 | -14.4034 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1733 | 7.779429151432847 | -0.492017 | -9.69993 | 7 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1054 | 7.7850298411484715 | -0.884636 | -25.6916 | 8 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1053 | 7.910783283220195 | -0.921235 | -24.2883 | 11 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 796 | 8.275569663309865 | -0.684241 | -18.6059 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1734 | 8.465194828859476 | -0.489927 | -11.5371 | 9 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1056 | 8.53325070554073 | -0.919496 | -24.7526 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 791 | 8.755780369521949 | -0.763071 | -14.473 | 15 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1730 | 8.918006274137584 | -0.583552 | -16.8151 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1055 | 9.346918705545136 | -0.879942 | -25.302 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1302 | 9.3534034729308 | -0.615452 | -10.8719 | 5 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 832 | 9.441916496247993 | -0.632948 | -16.0685 | 9 | 12 | 10 | 0.53 | 0.40 | - | yes | Open |
| 829 | 9.451566458846896 | -0.677978 | -6.62565 | 3 | 15 | 12 | 0.63 | 0.40 | - | yes | Open |
| 3126 | 9.50785916439563 | -0.694616 | -16.7147 | 6 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1304 | 9.764372204867888 | -0.72286 | -19.2905 | 3 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1301 | 10.310890285662667 | -0.851027 | -14.1153 | 5 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3132 | 10.444857375642064 | -0.778666 | -16.8779 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3127 | 10.531440804148529 | -0.780129 | -20.4372 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3128 | 10.599414779357968 | -0.657745 | -16.0162 | 3 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3129 | 10.850975383060266 | -0.552587 | -12.4876 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 792 | 10.853850896897907 | -0.786848 | -20.8854 | 12 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 828 | 11.056936513202471 | -0.670967 | -15.8784 | 8 | 16 | 13 | 0.68 | 0.40 | - | yes | Open |
| 1300 | 11.184958117667579 | -0.84987 | -23.53 | 5 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1731 | 12.034641062842804 | -0.434355 | -8.65102 | 7 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 793 | 12.18267700845879 | -0.785489 | -11.3927 | 16 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 794 | 12.285590442450683 | -0.930086 | -25.1977 | 9 | 23 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1052 | 13.376173420751345 | -1.28243 | -31.5208 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1051 | 13.39531970759979 | -1.1525 | -28.5081 | 8 | 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
-13.246kcal/mol
Ligand efficiency (LE)
-0.4014kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-3.983
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
447.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.78
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
41.16kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
110.63kcal/mol
Minimised FF energy
69.47kcal/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.