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 (-0.811 kcal/mol/HA)
✓ Good fit quality (FQ -7.57)
✗ Very high strain energy (41.2 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-21.894
kcal/mol
LE
-0.811
kcal/mol/HA
Fit Quality
-7.57
FQ (Leeson)
HAC
27
heavy atoms
MW
403
Da
LogP
2.03
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 41.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 20
π–π 6
Clashes 4
Severe clashes 1
| Final rank | 6.385421128421418 | Score | -21.8939 |
|---|---|---|---|
| Inter norm | -0.87677 | Intra norm | 0.0658847 |
| Top1000 | no | Excluded | yes |
| Contacts | 15 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 43.5 | ||
| Residues | A:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:SER227;A:TYR191;A:TYR194;A:VAL237;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 | 14 | Native recall | 0.74 |
| Jaccard | 0.70 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.17 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2901 | 4.028687280299404 | -0.907217 | -24.1632 | 10 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 705 | 4.617604670507904 | -0.951386 | -23.6661 | 1 | 14 | 13 | 0.68 | 0.20 | - | no | Open |
| 2171 | 4.648840547993053 | -1.06787 | -28.4955 | 8 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1666 | 4.878872415741254 | -0.651287 | -10.8375 | 5 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 1406 | 4.948872868174309 | -0.768893 | -22.5979 | 8 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1403 | 4.98975176952761 | -0.861395 | -21.0234 | 11 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1664 | 4.999869876932782 | -0.576576 | -14.9287 | 5 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 3028 | 5.152843824591004 | -0.699809 | -19.1047 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2249 | 5.213620208008555 | -0.980276 | -26.2785 | 3 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2174 | 5.5248637613734655 | -0.898447 | -24.1949 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1400 | 5.558795150490041 | -0.883685 | -21.8791 | 9 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1469 | 5.785709981021195 | -0.979613 | -23.342 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2172 | 5.931597822970552 | -1.00614 | -21.5639 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 3024 | 5.971905984331958 | -0.847654 | -21.8037 | 3 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1665 | 6.005391053677059 | -0.55793 | -13.5373 | 5 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1470 | 6.082552607164666 | -0.84061 | -23.1766 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1466 | 6.236697808622543 | -0.835401 | -22.907 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2248 | 6.2728203785403345 | -1.03595 | -29.1473 | 10 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2250 | 6.29149002761757 | -1.09247 | -22.9997 | 10 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 888 | 6.8363901620857 | -0.894499 | -23.8358 | 5 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1401 | 7.206793043580023 | -0.825058 | -19.0084 | 9 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 889 | 7.218383353034549 | -0.901999 | -22.8948 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 706 | 5.725854191870677 | -0.941668 | -27.2502 | 2 | 14 | 13 | 0.68 | 0.20 | - | yes | Open |
| 1663 | 6.018127464569724 | -0.726074 | -21.0149 | 8 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3023 | 6.385110334286703 | -0.801457 | -21.4868 | 4 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 707 | 6.385421128421418 | -0.87677 | -21.8939 | 1 | 15 | 14 | 0.74 | 0.20 | - | yes | Current |
| 2173 | 6.481130597725988 | -1.09005 | -30.4446 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2170 | 6.864203310544136 | -0.939835 | -28.2747 | 3 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1467 | 6.99810249456146 | -0.88496 | -24.6047 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 704 | 7.1793952206470415 | -0.920158 | -24.4753 | 3 | 14 | 13 | 0.68 | 0.20 | - | yes | Open |
| 1662 | 7.296920009981743 | -0.89635 | -23.6694 | 9 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 708 | 7.378745441523422 | -0.923248 | -18.7419 | 3 | 15 | 13 | 0.68 | 0.20 | - | yes | Open |
| 710 | 7.698542524980535 | -0.870403 | -19.6666 | 3 | 14 | 14 | 0.74 | 0.20 | - | yes | Open |
| 1402 | 8.006299573122549 | -0.796345 | -21.681 | 9 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1471 | 8.181359555602715 | -0.918956 | -24.6781 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3026 | 8.530125622083602 | -0.791049 | -16.0963 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1468 | 8.69668542876588 | -0.803708 | -20.2513 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3027 | 8.975609037195873 | -0.855223 | -23.6426 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1465 | 9.017645249922971 | -0.817497 | -22.9433 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1405 | 9.90881541648978 | -0.897658 | -24.7777 | 12 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2902 | 9.977921049614068 | -0.775712 | -19.7775 | 10 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 709 | 10.867351728814572 | -0.803687 | -22.6612 | 4 | 14 | 13 | 0.68 | 0.40 | - | yes | Open |
| 1404 | 11.274322487740843 | -0.904232 | -20.3369 | 11 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3025 | 13.265796688558861 | -0.759357 | -21.7876 | 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
-21.894kcal/mol
Ligand efficiency (LE)
-0.8109kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.565
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)
41.20kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
12.85kcal/mol
Minimised FF energy
-28.35kcal/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.